CID 117174

13897-55-7

Structural Information

Molecular Formula

C₇H₁₆N₂

SMILES

CC1CCC(CC1N)N

InChI

InChI=1S/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3

InChIKey

QTKDDPSHNLZGRO-UHFFFAOYSA-N

Compound name

4-methylcyclohexane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4031
Patents: 128.13135 Da
Monoisotopic Mass: 0.1
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]+	129.13863	128.7
[M+Na]+	151.12057	134.1
[M-H]-	127.12407	131.1
[M+NH4]+	146.16517	150.0
[M+K]+	167.09451	132.6
[M+H-H2O]+	111.12861	123.3
[M+HCOO]-	173.12955	150.2
[M+CH3COO]-	187.14520	177.0
[M+Na-2H]-	149.10602	131.9
[M]+	128.13080	120.7
[M]-	128.13190	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe