CID 6450713

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

Structural Information

Molecular Formula
C15H20O3S
SMILES
CCCOC1=C(C=CC(=C1)/C=C/C(=S)OCC)OC
InChI
InChI=1S/C15H20O3S/c1-4-10-18-14-11-12(6-8-13(14)16-3)7-9-15(19)17-5-2/h6-9,11H,4-5,10H2,1-3H3/b9-7+
InChIKey
VFRJDRWMWFPRRY-VQHVLOKHSA-N
Compound name
O-ethyl (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1133 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12058 164.7
[M+Na]+ 303.10252 171.7
[M-H]- 279.10602 168.2
[M+NH4]+ 298.14712 181.7
[M+K]+ 319.07646 168.1
[M+H-H2O]+ 263.11056 158.0
[M+HCOO]- 325.11150 182.1
[M+CH3COO]- 339.12715 199.2
[M+Na-2H]- 301.08797 164.2
[M]+ 280.11275 171.9
[M]- 280.11385 171.9
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.