CID 132372732

2307754-61-4

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

C1CC[C@]2(CC(=O)N[C@H]2C1)C(=O)O

InChI

InChI=1S/C9H13NO3/c11-7-5-9(8(12)13)4-2-1-3-6(9)10-7/h6H,1-5H2,(H,10,11)(H,12,13)/t6-,9+/m0/s1

InChIKey

RLMDDKLJTIBXGL-IMTBSYHQSA-N

Compound name

(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indole-3a-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

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]+	184.096816	140.3
[M+Na]+	206.078758	146.1
[M-H]-	182.082264	140.0
[M+NH4]+	201.123363	161.8
[M+K]+	222.052698	143.4
[M+H-H2O]+	166.086800	135.4
[M+HCOO]-	228.087741	155.2
[M+CH3COO]-	242.103391	173.7
[M+Na-2H]-	204.064206	143.5
[M]+	183.08899142	133.7
[M]-	183.09008858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.