CID 1045

1,4-diaminobutane

Structural Information

Molecular Formula

C₄H₁₂N₂

SMILES

C(CCN)CN

InChI

InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

InChIKey

KIDHWZJUCRJVML-UHFFFAOYSA-N

Compound name

butane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 6452
References: 108543
Patents: 88.10005 Da
Monoisotopic Mass: -0.9
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	118.0
[M+Na]+	111.08927	124.3
[M-H]-	87.092774	117.4
[M+NH4]+	106.13387	140.7
[M+K]+	127.06321	123.8
[M+H-H2O]+	71.097310	113.2
[M+HCOO]-	133.09825	143.2
[M+CH3COO]-	147.11390	169.4
[M+Na-2H]-	109.07472	124.4
[M]+	88.099501	114.8
[M]-	88.100599	114.8

Literature stripe

literature stripe

Patent stripe

patents stripe