CID 436064

Nsc382006

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CN(C)CC(=C)C(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C13H15NO3/c1-9(7-14(2)3)13(15)10-4-5-11-12(6-10)17-8-16-11/h4-6H,1,7-8H2,2-3H3

InChIKey

NXGGPCHKCYCOAX-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-[(dimethylamino)methyl]prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 7
Patents: 233.1052 Da
Monoisotopic Mass: 1.9
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]+	234.11248	154.0
[M+Na]+	256.09442	160.2
[M-H]-	232.09792	160.8
[M+NH4]+	251.13902	172.1
[M+K]+	272.06836	161.3
[M+H-H2O]+	216.10246	148.0
[M+HCOO]-	278.10340	175.0
[M+CH3COO]-	292.11905	197.0
[M+Na-2H]-	254.07987	157.9
[M]+	233.10465	157.1
[M]-	233.10575	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe