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

3
Annotation Hits: 1
References: 1691
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]+	135.066526	122.7
[M+Na]+	157.048468	133.7
[M-H]-	133.051974	122.4
[M+NH4]+	152.093073	142.5
[M+K]+	173.022408	129.9
[M+H-H2O]+	117.056510	115.5
[M+HCOO]-	179.057451	145.5
[M+CH3COO]-	193.073101	136.6
[M+Na-2H]-	155.033916	132.5
[M]+	134.05870142	121.1
[M]-	134.05979858	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe