CID 139596687

Dtxsid301028733

Structural Information

Molecular Formula
C13H11ClN4O2
SMILES
C1=CC(=CC=C1C(CC(=O)O)(CN2C=NC=N2)C#N)Cl
InChI
InChI=1S/C13H11ClN4O2/c14-11-3-1-10(2-4-11)13(6-15,5-12(19)20)7-18-9-16-8-17-18/h1-4,8-9H,5,7H2,(H,19,20)
InChIKey
PUPRCJLFXBXFOR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-cyano-4-(1,2,4-triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

290.05707 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06435 166.0
[M+Na]+ 313.04629 175.4
[M-H]- 289.04979 165.7
[M+NH4]+ 308.09089 177.0
[M+K]+ 329.02023 169.7
[M+H-H2O]+ 273.05433 150.1
[M+HCOO]- 335.05527 175.9
[M+CH3COO]- 349.07092 205.7
[M+Na-2H]- 311.03174 169.0
[M]+ 290.05652 162.3
[M]- 290.05762 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.