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

5
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 139.4
[M+Na]+ 208.05936 149.8
[M-H]- 184.06286 139.3
[M+NH4]+ 203.10396 153.4
[M+K]+ 224.03330 144.9
[M+H-H2O]+ 168.06740 123.6
[M+HCOO]- 230.06834 157.0
[M+CH3COO]- 244.08399 149.8
[M+Na-2H]- 206.04481 144.2
[M]+ 185.06959 130.9
[M]- 185.07069 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