CID 1185325

8-acetyl-4-methyl-2-oxo-2h-chromen-7-yl 4-chlorobenzoate

Structural Information

Molecular Formula
C19H13ClO5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2C(=O)C)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H13ClO5/c1-10-9-16(22)25-18-14(10)7-8-15(17(18)11(2)21)24-19(23)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChIKey
RPPWSYJEDVMFGZ-UHFFFAOYSA-N
Compound name
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04517 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05245 176.5
[M+Na]+ 379.03439 187.6
[M-H]- 355.03789 186.0
[M+NH4]+ 374.07899 190.3
[M+K]+ 395.00833 184.2
[M+H-H2O]+ 339.04243 169.3
[M+HCOO]- 401.04337 193.1
[M+CH3COO]- 415.05902 213.9
[M+Na-2H]- 377.01984 179.8
[M]+ 356.04462 184.9
[M]- 356.04572 184.9
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.