CID 13457776

Azepane-3-carboxylic acid hydrochloride

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

C1CCNCC(C1)C(=O)O

InChI

InChI=1S/C7H13NO2/c9-7(10)6-3-1-2-4-8-5-6/h6,8H,1-5H2,(H,9,10)

InChIKey

DXCWXFLBYQNTOP-UHFFFAOYSA-N

Compound name

azepane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 143.09464 Da
Monoisotopic Mass: -2.5
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]+	144.101916	126.1
[M+Na]+	166.083858	128.5
[M-H]-	142.087364	126.0
[M+NH4]+	161.128463	143.0
[M+K]+	182.057798	131.5
[M+H-H2O]+	126.091900	120.4
[M+HCOO]-	188.092841	141.8
[M+CH3COO]-	202.108491	170.4
[M+Na-2H]-	164.069306	130.1
[M]+	143.09409142	116.5
[M]-	143.09518858	116.5

Literature stripe

literature stripe

Patent stripe

patents stripe