CID 587499

4861-63-6

Structural Information

Molecular Formula

C₁₁H₁₈S

SMILES

CCCC1=CC=C(S1)CC(C)C

InChI

InChI=1S/C11H18S/c1-4-5-10-6-7-11(12-10)8-9(2)3/h6-7,9H,4-5,8H2,1-3H3

InChIKey

XQFLEBIYNAYQLD-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)-5-propylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 182.11292 Da
Monoisotopic Mass: 4.4
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]+	183.120196	142.2
[M+Na]+	205.102138	149.8
[M-H]-	181.105644	146.1
[M+NH4]+	200.146743	165.0
[M+K]+	221.076078	147.4
[M+H-H2O]+	165.110180	136.9
[M+HCOO]-	227.111121	160.5
[M+CH3COO]-	241.126771	183.5
[M+Na-2H]-	203.087586	141.6
[M]+	182.11237142	145.6
[M]-	182.11346858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe