CID 12169126

Sodium but-3-ene-1-sulfinate

Structural Information

Molecular Formula
C4H8O2S
SMILES
C=CCCS(=O)O
InChI
InChI=1S/C4H8O2S/c1-2-3-4-7(5)6/h2H,1,3-4H2,(H,5,6)
InChIKey
HJTOHPJEGNCMLX-UHFFFAOYSA-N
Compound name
but-3-ene-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

120.0245 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.031776 121.1
[M+Na]+ 143.013718 128.9
[M-H]- 119.017224 120.5
[M+NH4]+ 138.058323 143.3
[M+K]+ 158.987658 127.3
[M+H-H2O]+ 103.021760 116.9
[M+HCOO]- 165.022701 138.3
[M+CH3COO]- 179.038351 165.4
[M+Na-2H]- 140.999166 123.9
[M]+ 120.02395142 122.6
[M]- 120.02504858 122.6
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

patents stripe