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

4
Patents

170.05925 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.066526 132.8
[M+Na]+ 193.048468 143.7
[M-H]- 169.051974 133.9
[M+NH4]+ 188.093073 148.3
[M+K]+ 209.022408 139.5
[M+H-H2O]+ 153.056510 116.6
[M+HCOO]- 215.057451 151.4
[M+CH3COO]- 229.073101 144.3
[M+Na-2H]- 191.033916 139.3
[M]+ 170.05870142 127.1
[M]- 170.05979858 127.1
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