CID 75483

Triheptylamine

Structural Information

Molecular Formula

C₂₁H₄₅N

SMILES

CCCCCCCN(CCCCCCC)CCCCCCC

InChI

InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3

InChIKey

CLZGJKHEVKJLLS-UHFFFAOYSA-N

Compound name

N,N-diheptylheptan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13558
Patents: 311.3552 Da
Monoisotopic Mass: 8.9
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]+	312.36248	191.5
[M+Na]+	334.34442	191.8
[M-H]-	310.34792	190.4
[M+NH4]+	329.38902	206.9
[M+K]+	350.31836	189.0
[M+H-H2O]+	294.35246	183.7
[M+HCOO]-	356.35340	211.8
[M+CH3COO]-	370.36905	220.8
[M+Na-2H]-	332.32987	189.9
[M]+	311.35465	199.0
[M]-	311.35575	199.0

Literature stripe

literature stripe

Patent stripe

patents stripe