CID 89166237

2241128-11-8

Structural Information

Molecular Formula

C₇H₁₆N₂O

SMILES

CC(=O)CNCCCCN

InChI

InChI=1S/C7H16N2O/c1-7(10)6-9-5-3-2-4-8/h9H,2-6,8H2,1H3

InChIKey

BLMZQHDCGNILQN-UHFFFAOYSA-N

Compound name

1-(4-aminobutylamino)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 144.12627 Da
Monoisotopic Mass: -0.7
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]+	145.13355	133.9
[M+Na]+	167.11549	139.0
[M-H]-	143.11899	133.4
[M+NH4]+	162.16009	154.5
[M+K]+	183.08943	138.4
[M+H-H2O]+	127.12353	128.3
[M+HCOO]-	189.12447	158.2
[M+CH3COO]-	203.14012	181.1
[M+Na-2H]-	165.10094	138.4
[M]+	144.12572	132.9
[M]-	144.12682	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe