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

7
Patents

228.04562 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 148.3
[M+Na]+ 251.03484 158.0
[M+NH4]+ 246.07944 154.6
[M+K]+ 267.00878 152.6
[M-H]- 227.03834 147.4
[M+Na-2H]- 249.02029 152.4
[M]+ 228.04507 149.6
[M]- 228.04617 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