CID 21149

2-phenyl-1,2-butanediamine

Structural Information

Molecular Formula

C₁₀H₁₆N₂

SMILES

CCC(CN)(C1=CC=CC=C1)N

InChI

InChI=1S/C10H16N2/c1-2-10(12,8-11)9-6-4-3-5-7-9/h3-7H,2,8,11-12H2,1H3

InChIKey

CBBWBITZUIWDJB-UHFFFAOYSA-N

Compound name

2-phenylbutane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 164.13135 Da
Monoisotopic Mass: 0.6
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]+	165.13863	137.1
[M+Na]+	187.12057	142.9
[M-H]-	163.12407	139.6
[M+NH4]+	182.16517	156.7
[M+K]+	203.09451	140.3
[M+H-H2O]+	147.12861	131.3
[M+HCOO]-	209.12955	160.5
[M+CH3COO]-	223.14520	183.1
[M+Na-2H]-	185.10602	143.9
[M]+	164.13080	133.3
[M]-	164.13190	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe