CID 54592960

3-(1h-1,2,4-triazol-1-yl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

170.05925 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06653 132.8
[M+Na]+ 193.04847 143.7
[M-H]- 169.05197 133.9
[M+NH4]+ 188.09307 148.3
[M+K]+ 209.02241 139.5
[M+H-H2O]+ 153.05651 116.6
[M+HCOO]- 215.05745 151.4
[M+CH3COO]- 229.07310 144.3
[M+Na-2H]- 191.03392 139.3
[M]+ 170.05870 127.1
[M]- 170.05980 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