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: 171
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]+	117.102236	121.6
[M+Na]+	139.084178	124.5
[M-H]-	115.087684	118.9
[M+NH4]+	134.128783	137.7
[M+K]+	155.058118	126.5
[M+H-H2O]+	99.092220	114.7
[M+HCOO]-	161.093161	135.7
[M+CH3COO]-	175.108811	163.0
[M+Na-2H]-	137.069626	127.0
[M]+	116.09441142	109.8
[M]-	116.09550858	109.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe