CID 165763296

En300-37332201

Structural Information

Molecular Formula
C8H12O5S
SMILES
CS(=O)(=O)CC12CC(C1)(CO2)C(=O)O
InChI
InChI=1S/C8H12O5S/c1-14(11,12)5-8-2-7(3-8,4-13-8)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
YXUHCSDJAMGEGQ-UHFFFAOYSA-N
Compound name
1-(methylsulfonylmethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.04054 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04782 151.4
[M+Na]+ 243.02976 157.0
[M-H]- 219.03326 151.5
[M+NH4]+ 238.07436 172.0
[M+K]+ 259.00370 160.0
[M+H-H2O]+ 203.03780 147.3
[M+HCOO]- 265.03874 161.1
[M+CH3COO]- 279.05439 184.7
[M+Na-2H]- 241.01521 160.0
[M]+ 220.03999 168.9
[M]- 220.04109 168.9
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.