CID 304833

3-acetyl-6,8-dichlorocoumarin

Structural Information

Molecular Formula
C11H6Cl2O3
SMILES
CC(=O)C1=CC2=CC(=CC(=C2OC1=O)Cl)Cl
InChI
InChI=1S/C11H6Cl2O3/c1-5(14)8-3-6-2-7(12)4-9(13)10(6)16-11(8)15/h2-4H,1H3
InChIKey
HCEPIRHGFPRDGG-UHFFFAOYSA-N
Compound name
3-acetyl-6,8-dichlorochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

255.9694 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.97668 145.3
[M+Na]+ 278.95862 158.4
[M-H]- 254.96212 151.2
[M+NH4]+ 274.00322 164.2
[M+K]+ 294.93256 154.3
[M+H-H2O]+ 238.96666 141.6
[M+HCOO]- 300.96760 158.6
[M+CH3COO]- 314.98325 193.3
[M+Na-2H]- 276.94407 151.6
[M]+ 255.96885 152.6
[M]- 255.96995 152.6
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