CID 3015983

N-((o-tolyl)methyl)propane-1,3-diamine

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

CC1=CC=CC=C1CNCCCN

InChI

InChI=1S/C11H18N2/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,5-6,13H,4,7-9,12H2,1H3

InChIKey

BOIHMOWQNFKVCP-UHFFFAOYSA-N

Compound name

N'-[(2-methylphenyl)methyl]propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 178.147 Da
Monoisotopic Mass: 1.1
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]+	179.154276	140.9
[M+Na]+	201.136218	146.7
[M-H]-	177.139724	143.8
[M+NH4]+	196.180823	160.4
[M+K]+	217.110158	143.9
[M+H-H2O]+	161.144260	134.4
[M+HCOO]-	223.145201	166.2
[M+CH3COO]-	237.160851	187.6
[M+Na-2H]-	199.121666	146.9
[M]+	178.14645142	139.4
[M]-	178.14754858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe