CID 645904

355830-81-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C1CCN(C1)C(=O)C2CC=CCC2C(=O)O

InChI

InChI=1S/C12H17NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,9-10H,3-8H2,(H,15,16)

InChIKey

MFFWEFPNGDBSLN-UHFFFAOYSA-N

Compound name

6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 0.9
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]+	224.12813	151.8
[M+Na]+	246.11007	155.4
[M-H]-	222.11357	154.7
[M+NH4]+	241.15467	169.0
[M+K]+	262.08401	153.5
[M+H-H2O]+	206.11811	144.8
[M+HCOO]-	268.11905	168.0
[M+CH3COO]-	282.13470	184.1
[M+Na-2H]-	244.09552	150.8
[M]+	223.12030	145.8
[M]-	223.12140	145.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.