CID 6435232

3-(phenylsulfinyl)acrylic acid ethyl ester

Structural Information

Molecular Formula
C11H12O3S
SMILES
CCOC(=O)/C=C\S(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O3S/c1-2-14-11(12)8-9-15(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
InChIKey
CSHWPMGIWDFXRH-HJWRWDBZSA-N
Compound name
ethyl (Z)-3-(benzenesulfinyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05072 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 148.0
[M+Na]+ 247.03994 154.9
[M-H]- 223.04344 151.6
[M+NH4]+ 242.08454 166.5
[M+K]+ 263.01388 152.2
[M+H-H2O]+ 207.04798 141.8
[M+HCOO]- 269.04892 165.8
[M+CH3COO]- 283.06457 185.0
[M+Na-2H]- 245.02539 149.6
[M]+ 224.05017 151.6
[M]- 224.05127 151.6
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.