CID 61176978

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

Structural Information

Molecular Formula
C9H7N5
SMILES
C1=CC(=CC=C1C#N)N2C=NC(=N2)N
InChI
InChI=1S/C9H7N5/c10-5-7-1-3-8(4-2-7)14-6-12-9(11)13-14/h1-4,6H,(H2,11,13)
InChIKey
NLYLKDLZPSAKAZ-UHFFFAOYSA-N
Compound name
4-(3-amino-1,2,4-triazol-1-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 138.1
[M+Na]+ 208.05936 148.8
[M-H]- 184.06286 139.1
[M+NH4]+ 203.10396 152.7
[M+K]+ 224.03330 144.6
[M+H-H2O]+ 168.06740 121.9
[M+HCOO]- 230.06834 157.0
[M+CH3COO]- 244.08399 149.1
[M+Na-2H]- 206.04481 143.4
[M]+ 185.06959 131.2
[M]- 185.07069 131.2
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.