CID 84664060

1708269-16-2

Structural Information

Molecular Formula
C7H12O4S
SMILES
CS(=O)(=O)CC1(CCC1)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-12(10,11)5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9)
InChIKey
WLKWHXHWEFZCJT-UHFFFAOYSA-N
Compound name
1-(methylsulfonylmethyl)cyclobutane-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 136.9
[M+Na]+ 215.03484 141.7
[M-H]- 191.03834 138.8
[M+NH4]+ 210.07944 150.9
[M+K]+ 231.00878 143.5
[M+H-H2O]+ 175.04288 127.7
[M+HCOO]- 237.04382 150.4
[M+CH3COO]- 251.05947 179.1
[M+Na-2H]- 213.02029 140.3
[M]+ 192.04507 147.1
[M]- 192.04617 147.1
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.