CID 5411574

8-acetyl-7-hydroxycoumarin

Structural Information

Molecular Formula
C11H8O4
SMILES
CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O
InChI
InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3
InChIKey
XWYMACPLPPQCHC-UHFFFAOYSA-N
Compound name
8-acetyl-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

27
Patents

204.04225 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04953 138.5
[M+Na]+ 227.03147 152.9
[M+NH4]+ 222.07607 146.4
[M+K]+ 243.00541 147.8
[M-H]- 203.03497 141.4
[M+Na-2H]- 225.01692 144.3
[M]+ 204.04170 141.3
[M]- 204.04280 141.3
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