CID 13106116

3-(1h-1,2,3-triazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C9H6N4
SMILES
C1=CC(=CC(=C1)N2C=CN=N2)C#N
InChI
InChI=1S/C9H6N4/c10-7-8-2-1-3-9(6-8)13-5-4-11-12-13/h1-6H
InChIKey
KQPSESCHWZAREC-UHFFFAOYSA-N
Compound name
3-(triazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

170.05925 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06653 138.0
[M+Na]+ 193.04847 151.6
[M+NH4]+ 188.09307 142.7
[M+K]+ 209.02241 143.3
[M-H]- 169.05197 133.0
[M+Na-2H]- 191.03392 144.2
[M]+ 170.05870 137.7
[M]- 170.05980 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe