CID 2727921

4-oxo-2-phenyl-4-(2-thienyl)butanoic acid

Structural Information

Molecular Formula
C14H12O3S
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C14H12O3S/c15-12(13-7-4-8-18-13)9-11(14(16)17)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,16,17)
InChIKey
CUDYWZUJKVKFHB-UHFFFAOYSA-N
Compound name
4-oxo-2-phenyl-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

260.05072 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.057996 159.9
[M+Na]+ 283.039938 165.9
[M-H]- 259.043444 165.4
[M+NH4]+ 278.084543 177.6
[M+K]+ 299.013878 162.5
[M+H-H2O]+ 243.047980 153.6
[M+HCOO]- 305.048921 176.5
[M+CH3COO]- 319.064571 190.1
[M+Na-2H]- 281.025386 158.7
[M]+ 260.05017142 161.4
[M]- 260.05126858 161.4
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