CID 13360950

95502-31-1

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CN(C)/C=C/1\COCCC1=O

InChI

InChI=1S/C8H13NO2/c1-9(2)5-7-6-11-4-3-8(7)10/h5H,3-4,6H2,1-2H3/b7-5+

InChIKey

UVSOQLUKPLSKOC-FNORWQNLSA-N

Compound name

(3E)-3-(dimethylaminomethylidene)oxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 155.09464 Da
Monoisotopic Mass: -0.2
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]+	156.101916	132.4
[M+Na]+	178.083858	138.1
[M-H]-	154.087364	137.6
[M+NH4]+	173.128463	152.5
[M+K]+	194.057798	139.2
[M+H-H2O]+	138.091900	126.6
[M+HCOO]-	200.092841	154.5
[M+CH3COO]-	214.108491	180.4
[M+Na-2H]-	176.069306	138.1
[M]+	155.09409142	130.6
[M]-	155.09518858	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe