CID 20115676

1016517-38-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.07014 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07742 142.7
[M+Na]+ 208.05936 154.6
[M+NH4]+ 203.10396 146.4
[M+K]+ 224.03330 147.4
[M-H]- 184.06286 137.3
[M+Na-2H]- 206.04481 147.3
[M]+ 185.06959 141.8
[M]- 185.07069 141.8
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

No patent data available for this compound.