CID 13510245

Ebc-253107

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

C1C(CC(=O)C=C1O)CN

InChI

InChI=1S/C7H11NO2/c8-4-5-1-6(9)3-7(10)2-5/h3,5,9H,1-2,4,8H2

InChIKey

FZBTVVYNCSBSHI-UHFFFAOYSA-N

Compound name

5-(aminomethyl)-3-hydroxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 141.07898 Da
Monoisotopic Mass: -0.8
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]+	142.08626	127.7
[M+Na]+	164.06820	134.8
[M-H]-	140.07170	129.7
[M+NH4]+	159.11280	148.3
[M+K]+	180.04214	132.9
[M+H-H2O]+	124.07624	122.7
[M+HCOO]-	186.07718	149.6
[M+CH3COO]-	200.09283	173.0
[M+Na-2H]-	162.05365	132.4
[M]+	141.07843	123.3
[M]-	141.07953	123.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.