CID 21114275

1,4-diazepan-6-ol

Structural Information

Molecular Formula

C₅H₁₂N₂O

SMILES

C1CNCC(CN1)O

InChI

InChI=1S/C5H12N2O/c8-5-3-6-1-2-7-4-5/h5-8H,1-4H2

InChIKey

SJLSQITZGUTOMN-UHFFFAOYSA-N

Compound name

1,4-diazepan-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 116.09496 Da
Monoisotopic Mass: -1.5
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]+	117.10224	120.9
[M+Na]+	139.08418	128.3
[M+NH4]+	134.12878	127.4
[M+K]+	155.05812	125.8
[M-H]-	115.08768	119.9
[M+Na-2H]-	137.06963	124.9
[M]+	116.09441	121.3
[M]-	116.09551	121.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe