CID 155822847

1-(benzenesulfinyl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C11H12O3S
SMILES
C1CC(C1)(C(=O)O)S(=O)C2=CC=CC=C2
InChI
InChI=1S/C11H12O3S/c12-10(13)11(7-4-8-11)15(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKey
YPCHIJNULTUWQB-UHFFFAOYSA-N
Compound name
1-(benzenesulfinyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05072 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.057996 145.7
[M+Na]+ 247.039938 149.9
[M-H]- 223.043444 150.4
[M+NH4]+ 242.084543 158.2
[M+K]+ 263.013878 150.6
[M+H-H2O]+ 207.047980 134.5
[M+HCOO]- 269.048921 159.8
[M+CH3COO]- 283.064571 185.7
[M+Na-2H]- 245.025386 147.7
[M]+ 224.05017142 154.1
[M]- 224.05126858 154.1
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.