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

3
Annotation Hits: 0
References: 10719
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]+	312.362476	191.5
[M+Na]+	334.344418	191.8
[M-H]-	310.347924	190.4
[M+NH4]+	329.389023	206.9
[M+K]+	350.318358	189.0
[M+H-H2O]+	294.352460	183.7
[M+HCOO]-	356.353401	211.8
[M+CH3COO]-	370.369051	220.8
[M+Na-2H]-	332.329866	189.9
[M]+	311.35465142	199.0
[M]-	311.35574858	199.0

Literature stripe

literature stripe

Patent stripe

patents stripe