CID 13134869

2-(5-benzoyl-3-thienyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 157.9
[M+Na]+ 283.03994 168.5
[M+NH4]+ 278.08454 165.5
[M+K]+ 299.01388 163.4
[M-H]- 259.04344 160.1
[M+Na-2H]- 281.02539 163.5
[M]+ 260.05017 160.3
[M]- 260.05127 160.3
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