CID 121207927

2092803-71-7

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

C1CCC2(CCCN2C(=O)C1)C(=O)O

InChI

InChI=1S/C10H15NO3/c12-8-4-1-2-5-10(9(13)14)6-3-7-11(8)10/h1-7H2,(H,13,14)

InChIKey

XNOWUQASBFMFRQ-UHFFFAOYSA-N

Compound name

5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepine-9a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.1052 Da
Monoisotopic Mass: 0.4
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]+	198.112476	140.7
[M+Na]+	220.094418	144.9
[M-H]-	196.097924	143.0
[M+NH4]+	215.139023	160.8
[M+K]+	236.068358	145.9
[M+H-H2O]+	180.102460	135.3
[M+HCOO]-	242.103401	156.3
[M+CH3COO]-	256.119051	181.1
[M+Na-2H]-	218.079866	143.6
[M]+	197.10465142	133.3
[M]-	197.10574858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.