CID 165716807

2742657-26-5

Structural Information

Molecular Formula
C8H12O3S
SMILES
CSCC12CC(C1)(CO2)C(=O)O
InChI
InChI=1S/C8H12O3S/c1-12-5-8-2-7(3-8,4-11-8)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
YTDJMYPVQVWQMK-UHFFFAOYSA-N
Compound name
1-(methylsulfanylmethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.05072 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05800 133.3
[M+Na]+ 211.03994 135.3
[M+NH4]+ 206.08454 141.2
[M+K]+ 227.01388 131.8
[M-H]- 187.04344 128.5
[M+Na-2H]- 209.02539 130.9
[M]+ 188.05017 131.6
[M]- 188.05127 131.6
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

No patent data available for this compound.