CID 139596039

2-(2,4-dichloro-phenyl)-3-(1,2,4)triazol-1-yl-propionic acid

Structural Information

Molecular Formula
C11H9Cl2N3O2
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)C(=O)O
InChI
InChI=1S/C11H9Cl2N3O2/c12-7-1-2-8(10(13)3-7)9(11(17)18)4-16-6-14-5-15-16/h1-3,5-6,9H,4H2,(H,17,18)
InChIKey
MFGQUIFCNUUDBI-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

285.00717 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.01445 158.0
[M+Na]+ 307.99639 171.7
[M+NH4]+ 303.04099 164.6
[M+K]+ 323.97033 167.4
[M-H]- 283.99989 158.5
[M+Na-2H]- 305.98184 164.5
[M]+ 285.00662 160.5
[M]- 285.00772 160.5
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.