CID 106231

Dtxsid3070911

Structural Information

Molecular Formula

C₇H₁₇N₃

SMILES

C(CN)CNCC=CCN

InChI

InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2

InChIKey

WLSWOWSGPRTMKO-UHFFFAOYSA-N

Compound name

N'-(3-aminopropyl)but-2-ene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 143.14224 Da
Monoisotopic Mass: -1.4
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]+	144.14952	133.2
[M+Na]+	166.13146	137.7
[M-H]-	142.13496	132.0
[M+NH4]+	161.17606	153.2
[M+K]+	182.10540	135.8
[M+H-H2O]+	126.13950	127.2
[M+HCOO]-	188.14044	158.5
[M+CH3COO]-	202.15609	182.1
[M+Na-2H]-	164.11691	138.2
[M]+	143.14169	129.5
[M]-	143.14279	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe