CID 13590112

2-oxoazepane-3-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

C1CCNC(=O)C(C1)C(=O)O

InChI

InChI=1S/C7H11NO3/c9-6-5(7(10)11)3-1-2-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)

InChIKey

MQXIMPGNIJCBHZ-UHFFFAOYSA-N

Compound name

2-oxoazepane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 408
Patents: 157.0739 Da
Monoisotopic Mass: 0.7
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]+	158.08118	129.3
[M+Na]+	180.06312	136.4
[M+NH4]+	175.10772	135.0
[M+K]+	196.03706	134.6
[M-H]-	156.06662	128.0
[M+Na-2H]-	178.04857	132.2
[M]+	157.07335	129.5
[M]-	157.07445	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe