CID 19698885

3-sulfanylidenebutanoic acid

Structural Information

Molecular Formula
C4H6O2S
SMILES
CC(=S)CC(=O)O
InChI
InChI=1S/C4H6O2S/c1-3(7)2-4(5)6/h2H2,1H3,(H,5,6)
InChIKey
BXLHRBRWWZHGGB-UHFFFAOYSA-N
Compound name
3-sulfanylidenebutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

118.00885 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.016126 120.9
[M+Na]+ 140.998068 128.4
[M-H]- 117.001574 120.4
[M+NH4]+ 136.042673 143.0
[M+K]+ 156.972008 127.3
[M+H-H2O]+ 101.006110 116.8
[M+HCOO]- 163.007051 137.0
[M+CH3COO]- 177.022701 166.1
[M+Na-2H]- 138.983516 122.6
[M]+ 118.00830142 121.7
[M]- 118.00939858 121.7
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.