CID 53532523

3-(1h-1,2,4-triazol-5-yl)benzonitrile

Structural Information

Molecular Formula
C9H6N4
SMILES
C1=CC(=CC(=C1)C2=NC=NN2)C#N
InChI
InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,(H,11,12,13)
InChIKey
OTTGRDYAQXLEFB-UHFFFAOYSA-N
Compound name
3-(1H-1,2,4-triazol-5-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 134.3
[M+Na]+ 193.04847 144.8
[M-H]- 169.05197 134.2
[M+NH4]+ 188.09307 149.1
[M+K]+ 209.02241 139.9
[M+H-H2O]+ 153.05651 118.4
[M+HCOO]- 215.05745 151.5
[M+CH3COO]- 229.07310 145.2
[M+Na-2H]- 191.03392 140.3
[M]+ 170.05870 126.9
[M]- 170.05980 126.9
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