CID 53884342

75208-44-5

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

C1CN2CCC1C(=CC(=O)O)C2

InChI

InChI=1S/C9H13NO2/c11-9(12)5-8-6-10-3-1-7(8)2-4-10/h5,7H,1-4,6H2,(H,11,12)

InChIKey

HMBAIVPRKWEZCY-UHFFFAOYSA-N

Compound name

2-(1-azabicyclo[2.2.2]octan-3-ylidene)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 167.09464 Da
Monoisotopic Mass: -2.3
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]+	168.10192	135.2
[M+Na]+	190.08386	139.2
[M-H]-	166.08736	129.1
[M+NH4]+	185.12846	158.0
[M+K]+	206.05780	136.9
[M+H-H2O]+	150.09190	130.7
[M+HCOO]-	212.09284	144.4
[M+CH3COO]-	226.10849	145.2
[M+Na-2H]-	188.06931	145.1
[M]+	167.09409	134.0
[M]-	167.09519	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe