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]+ 225.05800 145.7
[M+Na]+ 247.03994 149.9
[M-H]- 223.04344 150.4
[M+NH4]+ 242.08454 158.2
[M+K]+ 263.01388 150.6
[M+H-H2O]+ 207.04798 134.5
[M+HCOO]- 269.04892 159.8
[M+CH3COO]- 283.06457 185.7
[M+Na-2H]- 245.02539 147.7
[M]+ 224.05017 154.1
[M]- 224.05127 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.