CID 7537616

4-(1h-1,2,4-triazol-1-ylmethyl)benzonitrile

Structural Information

Molecular Formula
C10H8N4
SMILES
C1=CC(=CC=C1CN2C=NC=N2)C#N
InChI
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey
HQLYWHSJALKYOV-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

80
Patents

184.07489 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.082166 136.7
[M+Na]+ 207.064108 147.2
[M-H]- 183.067614 137.6
[M+NH4]+ 202.108713 151.6
[M+K]+ 223.038048 142.8
[M+H-H2O]+ 167.072150 120.3
[M+HCOO]- 229.073091 155.0
[M+CH3COO]- 243.088741 147.8
[M+Na-2H]- 205.049556 142.7
[M]+ 184.07434142 131.3
[M]- 184.07543858 131.3
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