CID 3060063

77614-41-6

Structural Information

Molecular Formula
C16H16O3S
SMILES
CCC1=CC=C(S1)C(=O)C2=CC=C(C=C2)C(C)C(=O)O
InChI
InChI=1S/C16H16O3S/c1-3-13-8-9-14(20-13)15(17)12-6-4-11(5-7-12)10(2)16(18)19/h4-10H,3H2,1-2H3,(H,18,19)
InChIKey
FZWRBXHTGDDMAU-UHFFFAOYSA-N
Compound name
2-[4-(5-ethylthiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.082 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08928 166.6
[M+Na]+ 311.07122 177.2
[M+NH4]+ 306.11582 173.9
[M+K]+ 327.04516 171.8
[M-H]- 287.07472 168.8
[M+Na-2H]- 309.05667 171.5
[M]+ 288.08145 169.0
[M]- 288.08255 169.0
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.