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 144.1
[M+Na]+ 211.03994 149.9
[M-H]- 187.04344 144.5
[M+NH4]+ 206.08454 166.4
[M+K]+ 227.01388 152.4
[M+H-H2O]+ 171.04798 139.2
[M+HCOO]- 233.04892 154.9
[M+CH3COO]- 247.06457 181.9
[M+Na-2H]- 209.02539 151.0
[M]+ 188.05017 160.6
[M]- 188.05127 160.6
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.