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 161.0
[M+Na]+ 299.03484 168.7
[M-H]- 275.03834 167.2
[M+NH4]+ 294.07944 178.4
[M+K]+ 315.00878 165.3
[M+H-H2O]+ 259.04288 155.0
[M+HCOO]- 321.04382 177.8
[M+CH3COO]- 335.05947 193.8
[M+Na-2H]- 297.02029 158.7
[M]+ 276.04507 164.0
[M]- 276.04617 164.0
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.