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]+ 291.068556 165.9
[M+Na]+ 313.050498 172.9
[M-H]- 289.054004 171.9
[M+NH4]+ 308.095103 182.8
[M+K]+ 329.024438 169.9
[M+H-H2O]+ 273.058540 159.8
[M+HCOO]- 335.059481 182.3
[M+CH3COO]- 349.075131 197.5
[M+Na-2H]- 311.035946 163.2
[M]+ 290.06073142 170.0
[M]- 290.06182858 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.