CID 854385

1-cyanobenzotriazole

Structural Information

Molecular Formula

C₇H₄N₄

SMILES

C1=CC=C2C(=C1)N=NN2C#N

InChI

InChI=1S/C7H4N4/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H

InChIKey

JPUHPGALPBINPO-UHFFFAOYSA-N

Compound name

benzotriazole-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 343
Patents: 144.0436 Da
Monoisotopic Mass: 1.3
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]+	145.05088	125.2
[M+Na]+	167.03282	138.0
[M-H]-	143.03632	125.0
[M+NH4]+	162.07742	143.1
[M+K]+	183.00676	133.9
[M+H-H2O]+	127.04086	110.3
[M+HCOO]-	189.04180	144.4
[M+CH3COO]-	203.05745	137.8
[M+Na-2H]-	165.01827	134.2
[M]+	144.04305	121.5
[M]-	144.04415	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe