CID 11469245

Schembl4234637

Structural Information

Molecular Formula
C6H10O3S
SMILES
CS(=O)CCOC(=O)C=C
InChI
InChI=1S/C6H10O3S/c1-3-6(7)9-4-5-10(2)8/h3H,1,4-5H2,2H3
InChIKey
TZKAAJHHGXWOGK-UHFFFAOYSA-N
Compound name
2-methylsulfinylethyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

162.03506 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 131.7
[M+Na]+ 185.02428 139.2
[M-H]- 161.02778 132.3
[M+NH4]+ 180.06888 152.9
[M+K]+ 200.99822 138.3
[M+H-H2O]+ 145.03232 126.9
[M+HCOO]- 207.03326 149.3
[M+CH3COO]- 221.04891 175.3
[M+Na-2H]- 183.00973 133.0
[M]+ 162.03451 136.0
[M]- 162.03561 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe