PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-difluoromethyl-4-(4-ethyl-5,6,7,8-tetrahydro-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C23H24ClF2N5O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)F

InChI

InChI=1S/C23H24ClF2N5O3S2/c1-2-13-7-10-19(16-6-4-3-5-15(13)16)31-22(21(25)26)29-30-23(31)35-12-20(32)28-18-9-8-14(11-17(18)24)36(27,33)34/h7-11,21H,2-6,12H2,1H3,(H,28,32)(H2,27,33,34)

InChIKey

ALMUVVSCJOUANR-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(difluoromethyl)-4-(4-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	556.10498	220.6
[M+Na]+	578.08692	227.7
[M-H]-	554.09042	223.9
[M+NH4]+	573.13152	225.0
[M+K]+	594.06086	219.2
[M+H-H2O]+	538.09496	211.5
[M+HCOO]-	600.09590	219.6
[M+CH3COO]-	614.11155	248.8
[M+Na-2H]-	576.07237	217.9
[M]+	555.09715	223.1
[M]-	555.09825	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.10498

220.6

[M+Na]+

578.08692

227.7

[M-H]-

554.09042

223.9

[M+NH4]+

573.13152

225.0

[M+K]+

594.06086

219.2

[M+H-H2O]+

538.09496

211.5

[M+HCOO]-

600.09590

219.6

[M+CH3COO]-

614.11155

248.8

[M+Na-2H]-

576.07237

217.9

[M]+

555.09715

223.1

[M]-

555.09825

223.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-difluoromethyl-4-(4-ethyl-5,6,7,8-tetrahydro-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe