CID 51060071

2-(2,4-dichlorobenzylidene)succinic acid

Structural Information

Molecular Formula
C11H8Cl2O4
SMILES
C1=CC(=C(C=C1Cl)Cl)/C=C(\CC(=O)O)/C(=O)O
InChI
InChI=1S/C11H8Cl2O4/c12-8-2-1-6(9(13)5-8)3-7(11(16)17)4-10(14)15/h1-3,5H,4H2,(H,14,15)(H,16,17)/b7-3+
InChIKey
RCPKYHSNDFPOOR-XVNBXDOJSA-N
Compound name
(2E)-2-[(2,4-dichlorophenyl)methylidene]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.97995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.987226 150.2
[M+Na]+ 296.969168 159.0
[M-H]- 272.972674 151.2
[M+NH4]+ 292.013773 166.5
[M+K]+ 312.943108 153.3
[M+H-H2O]+ 256.977210 147.2
[M+HCOO]- 318.978151 160.5
[M+CH3COO]- 332.993801 190.6
[M+Na-2H]- 294.954616 150.8
[M]+ 273.97940142 153.0
[M]- 273.98049858 153.0
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.