CID 264905

Benzenemethanamine, n-pentyl-

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCCCCNCC1=CC=CC=C1

InChI

InChI=1S/C12H19N/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3

InChIKey

GSSNBCHDTWIOLI-UHFFFAOYSA-N

Compound name

N-benzylpentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 298
Patents: 177.15175 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]+	178.15903	141.6
[M+Na]+	200.14097	146.8
[M-H]-	176.14447	144.5
[M+NH4]+	195.18557	161.4
[M+K]+	216.11491	144.1
[M+H-H2O]+	160.14901	135.1
[M+HCOO]-	222.14995	166.2
[M+CH3COO]-	236.16560	185.3
[M+Na-2H]-	198.12642	148.5
[M]+	177.15120	141.8
[M]-	177.15230	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe