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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.11248 140.7
[M+Na]+ 220.09442 144.9
[M-H]- 196.09792 143.0
[M+NH4]+ 215.13902 160.8
[M+K]+ 236.06836 145.9
[M+H-H2O]+ 180.10246 135.3
[M+HCOO]- 242.10340 156.3
[M+CH3COO]- 256.11905 181.1
[M+Na-2H]- 218.07987 143.6
[M]+ 197.10465 133.3
[M]- 197.10575 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.