CID 3060062

4-((5-methoxy-2-thienyl)carbonyl)-alpha-methylbenzeneacetic acid

Structural Information

Molecular Formula
C15H14O4S
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)OC)C(=O)O
InChI
InChI=1S/C15H14O4S/c1-9(15(17)18)10-3-5-11(6-4-10)14(16)12-7-8-13(19-2)20-12/h3-9H,1-2H3,(H,17,18)
InChIKey
DKYXRRJGERYEBC-UHFFFAOYSA-N
Compound name
2-[4-(5-methoxythiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.06128 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06856 165.9
[M+Na]+ 313.05050 172.9
[M-H]- 289.05400 171.9
[M+NH4]+ 308.09510 182.8
[M+K]+ 329.02444 169.9
[M+H-H2O]+ 273.05854 159.8
[M+HCOO]- 335.05948 182.3
[M+CH3COO]- 349.07513 197.5
[M+Na-2H]- 311.03595 163.2
[M]+ 290.06073 170.0
[M]- 290.06183 170.0
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

No patent data available for this compound.