CID 69533

1,7-diaminoheptane

Structural Information

Molecular Formula

C₇H₁₈N₂

SMILES

C(CCCN)CCCN

InChI

InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2

InChIKey

PWSKHLMYTZNYKO-UHFFFAOYSA-N

Compound name

heptane-1,7-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 42
References: 32647
Patents: 130.147 Da
Monoisotopic Mass: 0.3
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]+	131.154276	131.5
[M+Na]+	153.136218	136.6
[M-H]-	129.139724	130.4
[M+NH4]+	148.180823	152.6
[M+K]+	169.110158	135.3
[M+H-H2O]+	113.144260	126.1
[M+HCOO]-	175.145201	155.7
[M+CH3COO]-	189.160851	178.6
[M+Na-2H]-	151.121666	136.3
[M]+	130.14645142	129.5
[M]-	130.14754858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe