CID 5708524

99854-17-8

Structural Information

Molecular Formula
C11H11ClO4
SMILES
COC1=C(C(=C(C=C1)/C=C/C(=O)O)Cl)OC
InChI
InChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H,13,14)/b6-4+
InChIKey
JIPTVEJKXDVECY-GQCTYLIASA-N
Compound name
(E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

242.03459 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.041866 146.9
[M+Na]+ 265.023808 156.9
[M-H]- 241.027314 149.9
[M+NH4]+ 260.068413 165.3
[M+K]+ 280.997748 153.2
[M+H-H2O]+ 225.031850 142.5
[M+HCOO]- 287.032791 165.2
[M+CH3COO]- 301.048441 188.7
[M+Na-2H]- 263.009256 150.1
[M]+ 242.03404142 152.6
[M]- 242.03513858 152.6
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

patents stripe