CID 65046974

1494742-12-9

Structural Information

Molecular Formula
C7H12O4S
SMILES
CS(=O)(=O)C1CCCC1C(=O)O
InChI
InChI=1S/C7H12O4S/c1-12(10,11)6-4-2-3-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
PDCUOZZSUQYXMI-UHFFFAOYSA-N
Compound name
2-methylsulfonylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04562 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05290 139.8
[M+Na]+ 215.03484 147.1
[M-H]- 191.03834 142.2
[M+NH4]+ 210.07944 160.8
[M+K]+ 231.00878 145.6
[M+H-H2O]+ 175.04288 135.7
[M+HCOO]- 237.04382 154.8
[M+CH3COO]- 251.05947 175.2
[M+Na-2H]- 213.02029 140.4
[M]+ 192.04507 140.2
[M]- 192.04617 140.2
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.