CID 6536881

Methyl 3-methanesulfonylprop-2-enoate

Structural Information

Molecular Formula
C5H8O4S
SMILES
COC(=O)/C=C/S(=O)(=O)C
InChI
InChI=1S/C5H8O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H,1-2H3/b4-3+
InChIKey
QCKCVRXPVXOUMD-ONEGZZNKSA-N
Compound name
methyl (E)-3-methylsulfonylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

164.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 129.7
[M+Na]+ 187.00355 138.4
[M-H]- 163.00705 130.7
[M+NH4]+ 182.04815 150.9
[M+K]+ 202.97749 137.6
[M+H-H2O]+ 147.01159 125.5
[M+HCOO]- 209.01253 147.6
[M+CH3COO]- 223.02818 172.2
[M+Na-2H]- 184.98900 133.6
[M]+ 164.01378 134.4
[M]- 164.01488 134.4
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