CID 87794

2-heptylthiophene

Structural Information

Molecular Formula

C₁₁H₁₈S

SMILES

CCCCCCCC1=CC=CS1

InChI

InChI=1S/C11H18S/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

InChIKey

FGGZOCMVJAJPMH-UHFFFAOYSA-N

Compound name

2-heptylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 350
Patents: 182.11292 Da
Monoisotopic Mass: 5.0
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	142.3
[M+Na]+	205.102138	149.4
[M-H]-	181.105644	145.8
[M+NH4]+	200.146743	164.9
[M+K]+	221.076078	146.6
[M+H-H2O]+	165.110180	136.7
[M+HCOO]-	227.111121	161.7
[M+CH3COO]-	241.126771	181.7
[M+Na-2H]-	203.087586	143.5
[M]+	182.11237142	146.0
[M]-	182.11346858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe