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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.14378 180.2
[M+Na]+ 356.12572 195.4
[M+NH4]+ 351.17032 184.8
[M+K]+ 372.09966 184.0
[M-H]- 332.12922 178.7
[M+Na-2H]- 354.11117 184.8
[M]+ 333.13595 181.4
[M]- 333.13705 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe