CID 5468

Tiaprofenic acid

Structural Information

Molecular Formula
C14H12O3S
SMILES
CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
InChIKey
GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Compound name
2-(5-benzoylthiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

346
References

24590
Patents

260.05072 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05800 159.0
[M+Na]+ 283.03994 165.9
[M-H]- 259.04344 164.9
[M+NH4]+ 278.08454 177.0
[M+K]+ 299.01388 162.5
[M+H-H2O]+ 243.04798 153.0
[M+HCOO]- 305.04892 175.6
[M+CH3COO]- 319.06457 191.2
[M+Na-2H]- 281.02539 157.2
[M]+ 260.05017 161.0
[M]- 260.05127 161.0
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

patents stripe