CID 61136

1,3-butanediamine

Structural Information

Molecular Formula

C₄H₁₂N₂

SMILES

CC(CCN)N

InChI

InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3

InChIKey

RGTXVXDNHPWPHH-UHFFFAOYSA-N

Compound name

butane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 9753
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	119.2
[M+Na]+	111.08927	125.2
[M-H]-	87.092774	118.7
[M+NH4]+	106.13387	141.8
[M+K]+	127.06321	125.2
[M+H-H2O]+	71.097310	114.3
[M+HCOO]-	133.09825	143.3
[M+CH3COO]-	147.11390	170.2
[M+Na-2H]-	109.07472	124.2
[M]+	88.099501	115.3
[M]-	88.100599	115.3

Literature stripe

literature stripe

Patent stripe

patents stripe