CID 172611

4-phenyl-4-sulfobutane-2-one, sodium salt

Structural Information

Molecular Formula
C10H12O4S
SMILES
CC(=O)CC(C1=CC=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C10H12O4S/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13,14)
InChIKey
XDOJDLBOYHXFNY-UHFFFAOYSA-N
Compound name
3-oxo-1-phenylbutane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

228.04562 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 147.1
[M+Na]+ 251.034838 154.0
[M-H]- 227.038344 149.5
[M+NH4]+ 246.079443 164.6
[M+K]+ 267.008778 151.5
[M+H-H2O]+ 211.042880 141.6
[M+HCOO]- 273.043821 162.4
[M+CH3COO]- 287.059471 183.2
[M+Na-2H]- 249.020286 149.8
[M]+ 228.04507142 149.6
[M]- 228.04616858 149.6
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

patents stripe