CID 786302

1h-benzotriazole-1-acetonitrile

Structural Information

Molecular Formula
C8H6N4
SMILES
C1=CC=C2C(=C1)N=NN2CC#N
InChI
InChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChIKey
DIFOLZGBHRDEFT-UHFFFAOYSA-N
Compound name
2-(benzotriazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

408
Patents

158.05925 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 134.5
[M+Na]+ 181.04847 148.1
[M+NH4]+ 176.09307 139.4
[M+K]+ 197.02241 139.8
[M-H]- 157.05197 128.2
[M+Na-2H]- 179.03392 139.2
[M]+ 158.05870 133.8
[M]- 158.05980 133.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe