CID 57690878

Tert-butyl 6-hydroxy-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCNCC(C1)O

InChI

InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(13)7-12/h8,11,13H,4-7H2,1-3H3

InChIKey

GBVLDEOLVSGEJQ-UHFFFAOYSA-N

Compound name

tert-butyl 6-hydroxy-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 216.1474 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]+	217.154676	146.0
[M+Na]+	239.136618	148.9
[M-H]-	215.140124	144.9
[M+NH4]+	234.181223	159.6
[M+K]+	255.110558	152.3
[M+H-H2O]+	199.144660	139.0
[M+HCOO]-	261.145601	158.3
[M+CH3COO]-	275.161251	183.1
[M+Na-2H]-	237.122066	148.7
[M]+	216.14685142	139.0
[M]-	216.14794858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe