CID 22950249

104934-50-1

Structural Information

Molecular Formula

C₁₂H₂₀S

SMILES

CCCCCCC1=C(SC(=C1)C)C

InChI

InChI=1S/C12H20S/c1-4-5-6-7-8-12-9-10(2)13-11(12)3/h9H,4-8H2,1-3H3

InChIKey

DUFPJSOXRHVDOV-UHFFFAOYSA-N

Compound name

3-hexyl-2,5-dimethylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 196.12857 Da
Monoisotopic Mass: 5.4
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]+	197.13585	145.2
[M+Na]+	219.11779	153.6
[M-H]-	195.12129	149.2
[M+NH4]+	214.16239	167.9
[M+K]+	235.09173	150.5
[M+H-H2O]+	179.12583	140.0
[M+HCOO]-	241.12677	164.2
[M+CH3COO]-	255.14242	186.8
[M+Na-2H]-	217.10324	144.7
[M]+	196.12802	150.0
[M]-	196.12912	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe