CID 80511

N-methyl-1,3-propanediamine

Structural Information

Molecular Formula

C₄H₁₂N₂

SMILES

CNCCCN

InChI

InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3

InChIKey

QHJABUZHRJTCAR-UHFFFAOYSA-N

Compound name

N'-methylpropane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 16605
Patents: 88.10005 Da
Monoisotopic Mass: -0.8
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]+	89.107326	117.8
[M+Na]+	111.08927	124.0
[M-H]-	87.092774	117.7
[M+NH4]+	106.13387	140.7
[M+K]+	127.06321	123.9
[M+H-H2O]+	71.097310	112.9
[M+HCOO]-	133.09825	143.5
[M+CH3COO]-	147.11390	170.0
[M+Na-2H]-	109.07472	125.2
[M]+	88.099501	115.6
[M]-	88.100599	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe