CID 17857

Isophorone diamine

Structural Information

Molecular Formula

C₁₀H₂₂N₂

SMILES

CC1(CC(CC(C1)(C)CN)N)C

InChI

InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3

InChIKey

RNLHGQLZWXBQNY-UHFFFAOYSA-N

Compound name

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 31
References: 111139
Patents: 170.1783 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]+	171.185576	139.2
[M+Na]+	193.167518	145.3
[M-H]-	169.171024	141.8
[M+NH4]+	188.212123	163.0
[M+K]+	209.141458	143.6
[M+H-H2O]+	153.175560	135.4
[M+HCOO]-	215.176501	159.8
[M+CH3COO]-	229.192151	185.5
[M+Na-2H]-	191.152966	143.4
[M]+	170.17775142	133.2
[M]-	170.17884858	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe