CID 13128269

5-hexyl-2-thiophenecarboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₆O₂S

SMILES

CCCCCCC1=CC=C(S1)C(=O)O

InChI

InChI=1S/C11H16O2S/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13)

InChIKey

PZDADHXWGFTYAK-UHFFFAOYSA-N

Compound name

5-hexylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 212.0871 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.094376	149.0
[M+Na]+	235.076318	156.2
[M-H]-	211.079824	151.3
[M+NH4]+	230.120923	169.6
[M+K]+	251.050258	153.0
[M+H-H2O]+	195.084360	143.6
[M+HCOO]-	257.085301	166.4
[M+CH3COO]-	271.100951	183.7
[M+Na-2H]-	233.061766	148.1
[M]+	212.08655142	152.6
[M]-	212.08764858	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe