CID 7220

1h-benzotriazole

Structural Information

Molecular Formula

C₆H₅N₃

SMILES

C1=CC2=NNN=C2C=C1

InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChIKey

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Compound name

2H-benzotriazole

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 811
References: 155311
Patents: 119.04835 Da
Monoisotopic Mass: 1.0
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]+	120.05563	118.7
[M+Na]+	142.03757	129.6
[M-H]-	118.04107	118.5
[M+NH4]+	137.08217	139.4
[M+K]+	158.01151	126.4
[M+H-H2O]+	102.04561	111.5
[M+HCOO]-	164.04655	141.0
[M+CH3COO]-	178.06220	133.0
[M+Na-2H]-	140.02302	129.7
[M]+	119.04780	118.3
[M]-	119.04890	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe