CID 65131236

1481083-54-8

Structural Information

Molecular Formula
C6H8O3S
SMILES
CSC1(CC(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O3S/c1-10-6(5(8)9)2-4(7)3-6/h2-3H2,1H3,(H,8,9)
InChIKey
XAVAXSZRGCVIAX-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 128.0
[M+Na]+ 183.008628 133.7
[M-H]- 159.012134 130.3
[M+NH4]+ 178.053233 143.6
[M+K]+ 198.982568 135.5
[M+H-H2O]+ 143.016670 118.9
[M+HCOO]- 205.017611 142.9
[M+CH3COO]- 219.033261 175.7
[M+Na-2H]- 180.994076 130.4
[M]+ 160.01886142 137.9
[M]- 160.01995858 137.9
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.