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 200.5
[M+Na]+ 459.09066 205.4
[M-H]- 435.09416 204.6
[M+NH4]+ 454.13526 209.5
[M+K]+ 475.06460 199.6
[M+H-H2O]+ 419.09870 192.4
[M+HCOO]- 481.09964 208.6
[M+CH3COO]- 495.11529 221.7
[M+Na-2H]- 457.07611 198.5
[M]+ 436.10089 207.9
[M]- 436.10199 207.9
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.