CID 61598169

1249779-98-3

Structural Information

Molecular Formula

C₁₃H₂₁ClN₂

SMILES

CCCCN(CCN)CC1=CC(=CC=C1)Cl

InChI

InChI=1S/C13H21ClN2/c1-2-3-8-16(9-7-15)11-12-5-4-6-13(14)10-12/h4-6,10H,2-3,7-9,11,15H2,1H3

InChIKey

DDYCTQFUKZCYMG-UHFFFAOYSA-N

Compound name

N'-butyl-N'-[(3-chlorophenyl)methyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 240.13933 Da
Monoisotopic Mass: 2.7
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]+	241.14661	158.1
[M+Na]+	263.12855	164.0
[M-H]-	239.13205	161.8
[M+NH4]+	258.17315	176.6
[M+K]+	279.10249	159.9
[M+H-H2O]+	223.13659	151.7
[M+HCOO]-	285.13753	178.6
[M+CH3COO]-	299.15318	200.9
[M+Na-2H]-	261.11400	161.5
[M]+	240.13878	160.6
[M]-	240.13988	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe