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]+ 161.02669 128.0
[M+Na]+ 183.00863 133.7
[M-H]- 159.01213 130.3
[M+NH4]+ 178.05323 143.6
[M+K]+ 198.98257 135.5
[M+H-H2O]+ 143.01667 118.9
[M+HCOO]- 205.01761 142.9
[M+CH3COO]- 219.03326 175.7
[M+Na-2H]- 180.99408 130.4
[M]+ 160.01886 137.9
[M]- 160.01996 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.