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

2
Annotation Hits: 0
References: 2
Patents: 332.05792 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	333.065196	172.5
[M+Na]+	355.047138	182.5
[M-H]-	331.050644	176.3
[M+NH4]+	350.091743	184.4
[M+K]+	371.021078	177.4
[M+H-H2O]+	315.055180	164.6
[M+HCOO]-	377.056121	188.3
[M+CH3COO]-	391.071771	203.5
[M+Na-2H]-	353.032586	178.4
[M]+	332.05737142	177.1
[M]-	332.05846858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe