CID 44147575

104037-85-6

Structural Information

Molecular Formula

C₁₉H₁₉NO₄

SMILES

C/C(=C\NC1=CC=CC=C1C(=O)OC)/CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C19H19NO4/c1-13(9-14-7-8-17-18(10-14)24-12-23-17)11-20-16-6-4-3-5-15(16)19(21)22-2/h3-8,10-11,20H,9,12H2,1-2H3/b13-11+

InChIKey

LUXWNKRPTQDZRB-ACCUITESSA-N

Compound name

methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 325.1314 Da
Monoisotopic Mass: 5.0
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]+	326.138676	178.0
[M+Na]+	348.120618	183.6
[M-H]-	324.124124	186.5
[M+NH4]+	343.165223	191.5
[M+K]+	364.094558	182.3
[M+H-H2O]+	308.128660	170.5
[M+HCOO]-	370.129601	198.1
[M+CH3COO]-	384.145251	209.6
[M+Na-2H]-	346.106066	180.9
[M]+	325.13085142	181.1
[M]-	325.13194858	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe