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

2
Patents

240.04562 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05290 150.2
[M+Na]+ 263.03484 157.8
[M-H]- 239.03834 152.9
[M+NH4]+ 258.07944 167.8
[M+K]+ 279.00878 155.4
[M+H-H2O]+ 223.04288 144.4
[M+HCOO]- 285.04382 166.5
[M+CH3COO]- 299.05947 188.3
[M+Na-2H]- 261.02029 150.3
[M]+ 240.04507 155.0
[M]- 240.04617 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