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: 142
Patents: 242.03459 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.04187	146.9
[M+Na]+	265.02381	156.9
[M-H]-	241.02731	149.9
[M+NH4]+	260.06841	165.3
[M+K]+	280.99775	153.2
[M+H-H2O]+	225.03185	142.5
[M+HCOO]-	287.03279	165.2
[M+CH3COO]-	301.04844	188.7
[M+Na-2H]-	263.00926	150.1
[M]+	242.03404	152.6
[M]-	242.03514	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe