CID 20728765

104934-51-2

Structural Information

Molecular Formula

C₁₄H₂₄S

SMILES

CCCCCCCCC1=C(SC(=C1)C)C

InChI

InChI=1S/C14H24S/c1-4-5-6-7-8-9-10-14-11-12(2)15-13(14)3/h11H,4-10H2,1-3H3

InChIKey

FCVRQCVXDBRUHK-UHFFFAOYSA-N

Compound name

2,5-dimethyl-3-octylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 224.15987 Da
Monoisotopic Mass: 6.4
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]+	225.16715	154.2
[M+Na]+	247.14909	161.8
[M-H]-	223.15259	157.8
[M+NH4]+	242.19369	175.8
[M+K]+	263.12303	158.1
[M+H-H2O]+	207.15713	148.6
[M+HCOO]-	269.15807	172.6
[M+CH3COO]-	283.17372	192.8
[M+Na-2H]-	245.13454	152.7
[M]+	224.15932	159.8
[M]-	224.16042	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe