CID 28675323

Hexyl[(5-methylfuran-2-yl)methyl]amine

Structural Information

Molecular Formula

C₁₂H₂₁NO

SMILES

CCCCCCNCC1=CC=C(O1)C

InChI

InChI=1S/C12H21NO/c1-3-4-5-6-9-13-10-12-8-7-11(2)14-12/h7-8,13H,3-6,9-10H2,1-2H3

InChIKey

INKFHCBPUHWCKQ-UHFFFAOYSA-N

Compound name

N-[(5-methylfuran-2-yl)methyl]hexan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.16231 Da
Monoisotopic Mass: 3.1
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]+	196.16959	147.7
[M+Na]+	218.15153	153.8
[M-H]-	194.15503	151.4
[M+NH4]+	213.19613	167.6
[M+K]+	234.12547	152.6
[M+H-H2O]+	178.15957	141.5
[M+HCOO]-	240.16051	172.2
[M+CH3COO]-	254.17616	188.4
[M+Na-2H]-	216.13698	152.5
[M]+	195.16176	151.0
[M]-	195.16286	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe