CID 19390366

N-((benzotriazole-1-yl)methyl))-4-carboxybenzenesulfonamide

Structural Information

Molecular Formula
C14H12N4O4S
SMILES
C1=CC=C2C(=C1)N=NN2CNS(=O)(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H12N4O4S/c19-14(20)10-5-7-11(8-6-10)23(21,22)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)
InChIKey
RLUGGKWDBJPDKF-UHFFFAOYSA-N
Compound name
4-(benzotriazol-1-ylmethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.05792 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06520 172.5
[M+Na]+ 355.04714 182.5
[M-H]- 331.05064 176.3
[M+NH4]+ 350.09174 184.4
[M+K]+ 371.02108 177.4
[M+H-H2O]+ 315.05518 164.6
[M+HCOO]- 377.05612 188.3
[M+CH3COO]- 391.07177 203.5
[M+Na-2H]- 353.03259 178.4
[M]+ 332.05737 177.1
[M]- 332.05847 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe