PubChemLite - Acetamide, n-[4-(aminosulfonyl)-2-chlorophenyl]-2-[[5-methyl-4-(4-methyl-5,6,7,8-tetrahydro-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C22H24ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C

InChI

InChI=1S/C22H24ClN5O3S2/c1-13-7-10-20(17-6-4-3-5-16(13)17)28-14(2)26-27-22(28)32-12-21(29)25-19-9-8-15(11-18(19)23)33(24,30)31/h7-11H,3-6,12H2,1-2H3,(H,25,29)(H2,24,30,31)

InChIKey

CNYMVJSJCQYVAO-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-methyl-4-(4-methyl-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]+	506.10820	215.3
[M+Na]+	528.09014	223.4
[M-H]-	504.09364	221.4
[M+NH4]+	523.13474	221.9
[M+K]+	544.06408	215.1
[M+H-H2O]+	488.09818	207.8
[M+HCOO]-	550.09912	217.5
[M+CH3COO]-	564.11477	221.8
[M+Na-2H]-	526.07559	214.3
[M]+	505.10037	219.5
[M]-	505.10147	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10820

215.3

[M+Na]+

528.09014

223.4

[M-H]-

504.09364

221.4

[M+NH4]+

523.13474

221.9

[M+K]+

544.06408

215.1

[M+H-H2O]+

488.09818

207.8

[M+HCOO]-

550.09912

217.5

[M+CH3COO]-

564.11477

221.8

[M+Na-2H]-

526.07559

214.3

[M]+

505.10037

219.5

[M]-

505.10147

219.5

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-methyl-4-(4-methyl-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