CID 21402718

57957-09-2

Structural Information

Molecular Formula

C₇H₁₈N₂

SMILES

CC(C)CNCCCN

InChI

InChI=1S/C7H18N2/c1-7(2)6-9-5-3-4-8/h7,9H,3-6,8H2,1-2H3

InChIKey

MBUAMOKJRSMXKM-UHFFFAOYSA-N

Compound name

N'-(2-methylpropyl)propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 130.147 Da
Monoisotopic Mass: 0.5
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]+	131.154276	132.5
[M+Na]+	153.136218	137.4
[M-H]-	129.139724	132.1
[M+NH4]+	148.180823	153.8
[M+K]+	169.110158	136.9
[M+H-H2O]+	113.144260	127.1
[M+HCOO]-	175.145201	156.3
[M+CH3COO]-	189.160851	180.1
[M+Na-2H]-	151.121666	137.0
[M]+	130.14645142	130.8
[M]-	130.14754858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe