CID 900853

3-chloro-4-methoxycinnamic acid

Structural Information

Molecular Formula
C10H9ClO3
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O)Cl
InChI
InChI=1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey
FFQJKQJQLDOHDW-HWKANZROSA-N
Compound name
(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

212.02402 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 140.4
[M+Na]+ 235.013238 150.0
[M-H]- 211.016744 143.2
[M+NH4]+ 230.057843 159.8
[M+K]+ 250.987178 145.9
[M+H-H2O]+ 195.021280 136.2
[M+HCOO]- 257.022221 158.8
[M+CH3COO]- 271.037871 182.3
[M+Na-2H]- 232.998686 144.8
[M]+ 212.02347142 143.9
[M]- 212.02456858 143.9
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

patents stripe