CID 11469356

Sodium 1-methyl 3-sulfinopropionate

Structural Information

Molecular Formula
C4H8O4S
SMILES
COC(=O)CCS(=O)O
InChI
InChI=1S/C4H8O4S/c1-8-4(5)2-3-9(6)7/h2-3H2,1H3,(H,6,7)
InChIKey
UZMMFSDVODXBFS-UHFFFAOYSA-N
Compound name
3-methoxy-3-oxopropane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

323
Patents

152.01433 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 127.7
[M+Na]+ 175.00355 135.1
[M-H]- 151.00705 127.1
[M+NH4]+ 170.04815 148.5
[M+K]+ 190.97749 134.8
[M+H-H2O]+ 135.01159 123.1
[M+HCOO]- 197.01253 144.4
[M+CH3COO]- 211.02818 169.6
[M+Na-2H]- 172.98900 129.5
[M]+ 152.01378 131.4
[M]- 152.01488 131.4
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