CID 854709

4-methyl-7-(2-phenylethoxy)chromen-2-one

Structural Information

Molecular Formula
C18H16O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCC3=CC=CC=C3
InChI
InChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
InChIKey
HKODOUVMSMKVQG-UHFFFAOYSA-N
Compound name
4-methyl-7-(2-phenylethoxy)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

280.10995 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 162.8
[M+Na]+ 303.09917 172.1
[M-H]- 279.10267 171.5
[M+NH4]+ 298.14377 178.6
[M+K]+ 319.07311 168.9
[M+H-H2O]+ 263.10721 154.5
[M+HCOO]- 325.10815 185.5
[M+CH3COO]- 339.12380 175.8
[M+Na-2H]- 301.08462 170.4
[M]+ 280.10940 167.3
[M]- 280.11050 167.3
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