CID 7018632

4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C14H14O2S
SMILES
CCC1=C(SC(=C1)C(=O)O)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H14O2S/c1-3-10-8-12(14(15)16)17-13(10)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)
InChIKey
KUUFNHKWKCKRDQ-UHFFFAOYSA-N
Compound name
4-ethyl-5-(4-methylphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.07146 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07874 154.5
[M+Na]+ 269.06068 163.7
[M-H]- 245.06418 161.0
[M+NH4]+ 264.10528 174.1
[M+K]+ 285.03462 159.3
[M+H-H2O]+ 229.06872 148.9
[M+HCOO]- 291.06966 172.8
[M+CH3COO]- 305.08531 190.6
[M+Na-2H]- 267.04613 153.5
[M]+ 246.07091 157.8
[M]- 246.07201 157.8
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.