CID 11616886

7-[(3-chlorobenzyl)oxy]-4-[(methylamino)methyl]-2h-chromen-2-one

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CNCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKey
JMGUSOLCNQVZCT-UHFFFAOYSA-N
Compound name
7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

329.08188 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 174.6
[M+Na]+ 352.07110 184.7
[M-H]- 328.07460 183.3
[M+NH4]+ 347.11570 189.2
[M+K]+ 368.04504 179.9
[M+H-H2O]+ 312.07914 166.8
[M+HCOO]- 374.08008 193.6
[M+CH3COO]- 388.09573 210.5
[M+Na-2H]- 350.05655 181.3
[M]+ 329.08133 181.2
[M]- 329.08243 181.2
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