CID 88322

19970-80-0

Structural Information

Molecular Formula

C₁₁H₂₄N₂O₂

SMILES

C1CN(CCN(C1)CCCO)CCCO

InChI

InChI=1S/C11H24N2O2/c14-10-2-6-12-4-1-5-13(9-8-12)7-3-11-15/h14-15H,1-11H2

InChIKey

WYKDLBVWXHCAJC-UHFFFAOYSA-N

Compound name

3-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 216.18378 Da
Monoisotopic Mass: -0.2
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]+	217.191056	148.5
[M+Na]+	239.172998	150.3
[M-H]-	215.176504	146.5
[M+NH4]+	234.217603	161.8
[M+K]+	255.146938	152.3
[M+H-H2O]+	199.181040	140.4
[M+HCOO]-	261.181981	162.4
[M+CH3COO]-	275.197631	185.5
[M+Na-2H]-	237.158446	150.8
[M]+	216.18323142	142.3
[M]-	216.18432858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe