CID 76844

5-aminobenzotriazole

Structural Information

Molecular Formula

C₆H₆N₄

SMILES

C1=CC2=NNN=C2C=C1N

InChI

InChI=1S/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)

InChIKey

XSFHICWNEBCMNN-UHFFFAOYSA-N

Compound name

2H-benzotriazol-5-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1698
Patents: 134.05925 Da
Monoisotopic Mass: 0.3
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]+	135.06653	122.5
[M+Na]+	157.04847	135.5
[M+NH4]+	152.09307	130.8
[M+K]+	173.02241	131.7
[M-H]-	133.05197	123.4
[M+Na-2H]-	155.03392	129.7
[M]+	134.05870	124.4
[M]-	134.05980	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe