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
5
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 156.5
[M+Na]+ 307.99639 166.1
[M-H]- 283.99989 157.7
[M+NH4]+ 303.04099 170.4
[M+K]+ 323.97033 160.5
[M+H-H2O]+ 268.00443 148.5
[M+HCOO]- 330.00537 165.9
[M+CH3COO]- 344.02102 194.1
[M+Na-2H]- 305.98184 158.2
[M]+ 285.00662 159.5
[M]- 285.00772 159.5
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.