CID 83127

13088-64-7

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

C1CCC(=O)N(CC1)CO

InChI

InChI=1S/C7H13NO2/c9-6-8-5-3-1-2-4-7(8)10/h9H,1-6H2

InChIKey

QBUDWHWPQWURCC-UHFFFAOYSA-N

Compound name

1-(hydroxymethyl)azepan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 196
Patents: 143.09464 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]+	144.101916	124.9
[M+Na]+	166.083858	128.8
[M-H]-	142.087364	126.4
[M+NH4]+	161.128463	142.8
[M+K]+	182.057798	132.1
[M+H-H2O]+	126.091900	119.1
[M+HCOO]-	188.092841	142.9
[M+CH3COO]-	202.108491	173.1
[M+Na-2H]-	164.069306	129.8
[M]+	143.09409142	118.0
[M]-	143.09518858	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe