CID 5396333

3,4-dimethoxy-alpha-mercaptocinnamic acid

Structural Information

Molecular Formula
C11H12O4S
SMILES
COC1=C(C=C(C=C1)/C=C(/C(=O)O)\S)OC
InChI
InChI=1S/C11H12O4S/c1-14-8-4-3-7(5-9(8)15-2)6-10(16)11(12)13/h3-6,16H,1-2H3,(H,12,13)/b10-6-
InChIKey
CBSSDYIFWLVFGD-POHAHGRESA-N
Compound name
(Z)-3-(3,4-dimethoxyphenyl)-2-sulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

240.04562 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.052896 150.2
[M+Na]+ 263.034838 157.8
[M-H]- 239.038344 152.9
[M+NH4]+ 258.079443 167.8
[M+K]+ 279.008778 155.4
[M+H-H2O]+ 223.042880 144.4
[M+HCOO]- 285.043821 166.5
[M+CH3COO]- 299.059471 188.3
[M+Na-2H]- 261.020286 150.3
[M]+ 240.04507142 155.0
[M]- 240.04616858 155.0
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

patents stripe