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 167.1
[M+Na]+ 311.07122 173.9
[M-H]- 287.07472 173.0
[M+NH4]+ 306.11582 184.3
[M+K]+ 327.04516 170.1
[M+H-H2O]+ 271.07926 161.0
[M+HCOO]- 333.08020 182.9
[M+CH3COO]- 347.09585 198.4
[M+Na-2H]- 309.05667 163.7
[M]+ 288.08145 170.2
[M]- 288.08255 170.2
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.