CID 11469651

5-hexylthiophene-2-carboxaldehyde

Structural Information

Molecular Formula

C₁₁H₁₆OS

SMILES

CCCCCCC1=CC=C(S1)C=O

InChI

InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10/h7-9H,2-6H2,1H3

InChIKey

VWCAHBARARIQLV-UHFFFAOYSA-N

Compound name

5-hexylthiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 196.0922 Da
Monoisotopic Mass: 4.2
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]+	197.099476	144.4
[M+Na]+	219.081418	152.6
[M-H]-	195.084924	148.2
[M+NH4]+	214.126023	166.6
[M+K]+	235.055358	149.5
[M+H-H2O]+	179.089460	139.0
[M+HCOO]-	241.090401	164.2
[M+CH3COO]-	255.106051	183.7
[M+Na-2H]-	217.066866	145.0
[M]+	196.09165142	149.2
[M]-	196.09274858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe