CID 6450712

Cinnamic acid, (3,4-dimethoxy)thio-, o-ethyl ester

Structural Information

Molecular Formula
C13H16O3S
SMILES
CCOC(=S)/C=C/C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C13H16O3S/c1-4-16-13(17)8-6-10-5-7-11(14-2)12(9-10)15-3/h5-9H,4H2,1-3H3/b8-6+
InChIKey
DVCRFDXBPOALAU-SOFGYWHQSA-N
Compound name
O-ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.08202 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08930 155.7
[M+Na]+ 275.07124 163.5
[M-H]- 251.07474 159.6
[M+NH4]+ 270.11584 173.8
[M+K]+ 291.04518 160.5
[M+H-H2O]+ 235.07928 149.4
[M+HCOO]- 297.08022 173.7
[M+CH3COO]- 311.09587 193.2
[M+Na-2H]- 273.05669 156.2
[M]+ 252.08147 162.2
[M]- 252.08257 162.2
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

No patent data available for this compound.