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
6
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]+ 286.014446 156.5
[M+Na]+ 307.996388 166.1
[M-H]- 283.999894 157.7
[M+NH4]+ 303.040993 170.4
[M+K]+ 323.970328 160.5
[M+H-H2O]+ 268.004430 148.5
[M+HCOO]- 330.005371 165.9
[M+CH3COO]- 344.021021 194.1
[M+Na-2H]- 305.981836 158.2
[M]+ 285.00662142 159.5
[M]- 285.00771858 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.