CID 6447936

107788-10-3

Structural Information

Molecular Formula
C21H24O6S2
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C(/C(=O)OCC)\S(=O)(=O)C
InChI
InChI=1S/C21H24O6S2/c1-4-26-18-12-15(13-19(29(3,24)25)21(23)27-5-2)11-16(20(18)22)14-28-17-9-7-6-8-10-17/h6-13,22H,4-5,14H2,1-3H3/b19-13-
InChIKey
BJTSJYORCVRPET-UYRXBGFRSA-N
Compound name
ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.10144 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10872 199.9
[M+Na]+ 459.09066 209.5
[M+NH4]+ 454.13526 204.4
[M+K]+ 475.06460 201.1
[M-H]- 435.09416 200.5
[M+Na-2H]- 457.07611 203.7
[M]+ 436.10089 202.2
[M]- 436.10199 202.2
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.