CID 6447429

75227-04-2

Structural Information

Molecular Formula
C16H10Cl2O4
SMILES
C1=CC=C(C(=C1)/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)O)C(=O)O
InChI
InChI=1S/C16H10Cl2O4/c17-13-6-5-9(8-14(13)18)7-12(16(21)22)10-3-1-2-4-11(10)15(19)20/h1-8H,(H,19,20)(H,21,22)/b12-7+
InChIKey
KWVAVJJOQXONTO-KPKJPENVSA-N
Compound name
2-[(E)-1-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.9956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.00288 166.9
[M+Na]+ 358.98482 175.6
[M-H]- 334.98832 171.0
[M+NH4]+ 354.02942 180.5
[M+K]+ 374.95876 168.9
[M+H-H2O]+ 318.99286 162.2
[M+HCOO]- 380.99380 176.8
[M+CH3COO]- 395.00945 202.6
[M+Na-2H]- 356.97027 166.7
[M]+ 335.99505 169.9
[M]- 335.99615 169.9
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.