CID 131751233

3-methoxy-2-(4-methylbenzoyl)-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C18H14O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C(=O)C3=CC=CC=C3O2)OC
InChI
InChI=1S/C18H14O4/c1-11-7-9-12(10-8-11)15(19)18-17(21-2)16(20)13-5-3-4-6-14(13)22-18/h3-10H,1-2H3
InChIKey
JDTVHPZFOBNGBS-UHFFFAOYSA-N
Compound name
3-methoxy-2-(4-methylbenzoyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.096476 164.6
[M+Na]+ 317.078418 174.6
[M-H]- 293.081924 173.8
[M+NH4]+ 312.123023 179.8
[M+K]+ 333.052358 172.1
[M+H-H2O]+ 277.086460 156.4
[M+HCOO]- 339.087401 186.5
[M+CH3COO]- 353.103051 204.2
[M+Na-2H]- 315.063866 170.4
[M]+ 294.08865142 169.6
[M]- 294.08974858 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.