CID 342533

3-benzoyl-7-methoxycoumarin

Structural Information

Molecular Formula
C17H12O4
SMILES
COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
HYORIVUCOQKMOC-UHFFFAOYSA-N
Compound name
3-benzoyl-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3039
Patents

280.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 160.0
[M+Na]+ 303.062768 169.5
[M-H]- 279.066274 169.0
[M+NH4]+ 298.107373 175.5
[M+K]+ 319.036708 167.2
[M+H-H2O]+ 263.070810 151.9
[M+HCOO]- 325.071751 182.3
[M+CH3COO]- 339.087401 200.0
[M+Na-2H]- 301.048216 167.0
[M]+ 280.07300142 164.3
[M]- 280.07409858 164.3
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