CID 487838

P-methylbenzyl-butylamine

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCCCNCC1=CC=C(C=C1)C

InChI

InChI=1S/C12H19N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3

InChIKey

HJAGHNRKHZQVEK-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 177.15175 Da
Monoisotopic Mass: 2.9
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]+	178.15903	141.3
[M+Na]+	200.14097	147.5
[M-H]-	176.14447	144.6
[M+NH4]+	195.18557	161.5
[M+K]+	216.11491	144.9
[M+H-H2O]+	160.14901	135.1
[M+HCOO]-	222.14995	165.9
[M+CH3COO]-	236.16560	186.4
[M+Na-2H]-	198.12642	147.6
[M]+	177.15120	142.0
[M]-	177.15230	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe