CID 44558626

2172018-86-7

Structural Information

Molecular Formula
C9H13NO3
SMILES
C1CC2CC(=O)NC2CC1C(=O)O
InChI
InChI=1S/C9H13NO3/c11-8-4-5-1-2-6(9(12)13)3-7(5)10-8/h5-7H,1-4H2,(H,10,11)(H,12,13)
InChIKey
JIXAHEDIHBCIBV-UHFFFAOYSA-N
Compound name
2-oxo-1,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 139.7
[M+Na]+ 206.07876 145.4
[M-H]- 182.08226 139.4
[M+NH4]+ 201.12336 159.4
[M+K]+ 222.05270 142.6
[M+H-H2O]+ 166.08680 134.4
[M+HCOO]- 228.08774 154.6
[M+CH3COO]- 242.10339 175.4
[M+Na-2H]- 204.06421 141.1
[M]+ 183.08899 133.2
[M]- 183.09009 133.2
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.