CID 175081

72543-54-5

Structural Information

Molecular Formula

C₂₁H₁₉NO₃

SMILES

CN(CC#C)CC1=C2C=C(C(=O)OC2=C(C=C1)OC)C3=CC=CC=C3

InChI

InChI=1S/C21H19NO3/c1-4-12-22(2)14-16-10-11-19(24-3)20-17(16)13-18(21(23)25-20)15-8-6-5-7-9-15/h1,5-11,13H,12,14H2,2-3H3

InChIKey

DAOPKAGAUIPYPR-UHFFFAOYSA-N

Compound name

8-methoxy-5-[[methyl(prop-2-ynyl)amino]methyl]-3-phenylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 333.1365 Da
Monoisotopic Mass: 3.5
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]+	334.14378	182.6
[M+Na]+	356.12572	193.7
[M-H]-	332.12922	189.1
[M+NH4]+	351.17032	194.6
[M+K]+	372.09966	187.4
[M+H-H2O]+	316.13376	167.7
[M+HCOO]-	378.13470	199.5
[M+CH3COO]-	392.15035	221.7
[M+Na-2H]-	354.11117	185.6
[M]+	333.13595	181.8
[M]-	333.13705	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe