CID 3855720

(2-oxoazepan-1-yl)acetic acid

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

C1CCC(=O)N(CC1)CC(=O)O

InChI

InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)

InChIKey

XDUKSLKUCXNKPD-UHFFFAOYSA-N

Compound name

2-(2-oxoazepan-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 109
Patents: 171.08954 Da
Monoisotopic Mass: 0.1
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]+	172.09682	133.3
[M+Na]+	194.07876	140.7
[M+NH4]+	189.12336	139.2
[M+K]+	210.05270	138.4
[M-H]-	170.08226	132.4
[M+Na-2H]-	192.06421	136.5
[M]+	171.08899	133.7
[M]-	171.09009	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe