PubChemLite - Schembl249146 (C23H25ClFN5O3S2)

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)CF

InChI

InChI=1S/C23H25ClFN5O3S2/c1-2-14-7-10-20(17-6-4-3-5-16(14)17)30-21(12-25)28-29-23(30)34-13-22(31)27-19-9-8-15(11-18(19)24)35(26,32)33/h7-11H,2-6,12-13H2,1H3,(H,27,31)(H2,26,32,33)

InChIKey

PESSMEXSVKNRME-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(fluoromethyl)-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]+	538.11438	220.3
[M+Na]+	560.09632	227.9
[M-H]-	536.09982	224.8
[M+NH4]+	555.14092	225.5
[M+K]+	576.07026	219.0
[M+H-H2O]+	520.10436	211.7
[M+HCOO]-	582.10530	221.2
[M+CH3COO]-	596.12095	245.5
[M+Na-2H]-	558.08177	218.6
[M]+	537.10655	224.0
[M]-	537.10765	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.11438

220.3

[M+Na]+

560.09632

227.9

[M-H]-

536.09982

224.8

[M+NH4]+

555.14092

225.5

[M+K]+

576.07026

219.0

[M+H-H2O]+

520.10436

211.7

[M+HCOO]-

582.10530

221.2

[M+CH3COO]-

596.12095

245.5

[M+Na-2H]-

558.08177

218.6

[M]+

537.10655

224.0

[M]-

537.10765

224.0

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

Schembl249146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe