CID 131769993

Suprofen s-oxide

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2=O)C(=O)O
InChI
InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)
InChIKey
BBVYLLCHKPXDCK-UHFFFAOYSA-N
Compound name
2-[4-(1-oxothiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 160.9
[M+Na]+ 299.03484 171.4
[M+NH4]+ 294.07944 167.6
[M+K]+ 315.00878 166.9
[M-H]- 275.03834 162.3
[M+Na-2H]- 297.02029 165.7
[M]+ 276.04507 163.0
[M]- 276.04617 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.