PubChemLite - 2-[[5-bromo-4-(4-fluoro-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide (C21H17BrFN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)F)Br

InChI

InChI=1S/C21H17BrFN5O3S2/c1-12-10-13(33(24,30)31)6-8-17(12)25-19(29)11-32-21-27-26-20(22)28(21)18-9-7-16(23)14-4-2-3-5-15(14)18/h2-10H,11H2,1H3,(H,25,29)(H2,24,30,31)

InChIKey

NCVSDAPOXKLDEG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-fluoronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)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]+	550.00128	198.8
[M+Na]+	571.98322	212.2
[M-H]-	547.98672	207.3
[M+NH4]+	567.02782	207.4
[M+K]+	587.95716	196.7
[M+H-H2O]+	531.99126	196.6
[M+HCOO]-	593.99220	207.6
[M+CH3COO]-	608.00785	209.1
[M+Na-2H]-	569.96867	203.0
[M]+	548.99345	221.5
[M]-	548.99455	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.00128

198.8

[M+Na]+

571.98322

212.2

[M-H]-

547.98672

207.3

[M+NH4]+

567.02782

207.4

[M+K]+

587.95716

196.7

[M+H-H2O]+

531.99126

196.6

[M+HCOO]-

593.99220

207.6

[M+CH3COO]-

608.00785

209.1

[M+Na-2H]-

569.96867

203.0

[M]+

548.99345

221.5

[M]-

548.99455

221.5

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

2-[[5-bromo-4-(4-fluoro-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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