CID 19603

2-n-heptylfuran

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CCCCCCCC1=CC=CO1

InChI

InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

InChIKey

BHTUFJXTYNLISA-UHFFFAOYSA-N

Compound name

2-heptylfuran

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 308
Patents: 166.13577 Da
Monoisotopic Mass: 4.7
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]+	167.143046	139.0
[M+Na]+	189.124988	145.5
[M-H]-	165.128494	142.6
[M+NH4]+	184.169593	160.2
[M+K]+	205.098928	144.9
[M+H-H2O]+	149.133030	133.4
[M+HCOO]-	211.133971	162.9
[M+CH3COO]-	225.149621	179.6
[M+Na-2H]-	187.110436	144.8
[M]+	166.13522142	142.3
[M]-	166.13631858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe