CID 13457776

2007916-48-3

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: 67
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]+	144.10192	127.3
[M+Na]+	166.08386	134.4
[M+NH4]+	161.12846	133.8
[M+K]+	182.05780	132.1
[M-H]-	142.08736	126.6
[M+Na-2H]-	164.06931	131.0
[M]+	143.09409	127.7
[M]-	143.09519	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe