CID 10487761

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

Structural Information

Molecular Formula
C9H7N5
SMILES
C1=CC(=CC=C1C#N)C2=NC(=NN2)N
InChI
InChI=1S/C9H7N5/c10-5-6-1-3-7(4-2-6)8-12-9(11)14-13-8/h1-4H,(H3,11,12,13,14)
InChIKey
WIHAZVZBOZFDFD-UHFFFAOYSA-N
Compound name
4-(3-amino-1H-1,2,4-triazol-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

185.07014 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.077416 139.4
[M+Na]+ 208.059358 149.8
[M-H]- 184.062864 139.3
[M+NH4]+ 203.103963 153.4
[M+K]+ 224.033298 144.9
[M+H-H2O]+ 168.067400 123.6
[M+HCOO]- 230.068341 157.0
[M+CH3COO]- 244.083991 149.8
[M+Na-2H]- 206.044806 144.2
[M]+ 185.06959142 130.9
[M]- 185.07068858 130.9
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