CID 469934

Schembl4417021

Structural Information

Molecular Formula

C₁₂H₂₆N₂

SMILES

CC(C)NC1CCCCC1NC(C)C

InChI

InChI=1S/C12H26N2/c1-9(2)13-11-7-5-6-8-12(11)14-10(3)4/h9-14H,5-8H2,1-4H3

InChIKey

VGPJQHMGHSBWTG-UHFFFAOYSA-N

Compound name

1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 198.2096 Da
Monoisotopic Mass: 2.3
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]+	199.21688	151.7
[M+Na]+	221.19882	153.4
[M-H]-	197.20232	153.9
[M+NH4]+	216.24342	170.3
[M+K]+	237.17276	152.4
[M+H-H2O]+	181.20686	145.2
[M+HCOO]-	243.20780	170.8
[M+CH3COO]-	257.22345	194.2
[M+Na-2H]-	219.18427	152.5
[M]+	198.20905	145.9
[M]-	198.21015	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe