CID 127011889

4-cyclopentyl-5-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1=C(C(=CS1)C(=O)O)C2CCCC2
InChI
InChI=1S/C11H14O2S/c1-7-10(8-4-2-3-5-8)9(6-14-7)11(12)13/h6,8H,2-5H2,1H3,(H,12,13)
InChIKey
XCPSAHVUSBKGFR-UHFFFAOYSA-N
Compound name
4-cyclopentyl-5-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.078736 148.6
[M+Na]+ 233.060678 156.3
[M-H]- 209.064184 154.7
[M+NH4]+ 228.105283 171.1
[M+K]+ 249.034618 153.5
[M+H-H2O]+ 193.068720 144.0
[M+HCOO]- 255.069661 165.7
[M+CH3COO]- 269.085311 181.5
[M+Na-2H]- 231.046126 145.5
[M]+ 210.07091142 148.6
[M]- 210.07200858 148.6
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.