CID 5392139

3-acetyl-umbelliferone

Structural Information

Molecular Formula
C11H8O4
SMILES
CC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O
InChI
InChI=1S/C11H8O4/c1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h2-5,13H,1H3
InChIKey
BRQZHMHHZLRXOO-UHFFFAOYSA-N
Compound name
3-acetyl-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

192
Patents

204.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04953 137.2
[M+Na]+ 227.03147 147.7
[M-H]- 203.03497 142.2
[M+NH4]+ 222.07607 155.8
[M+K]+ 243.00541 146.3
[M+H-H2O]+ 187.03951 131.6
[M+HCOO]- 249.04045 158.8
[M+CH3COO]- 263.05610 183.4
[M+Na-2H]- 225.01692 144.9
[M]+ 204.04170 140.4
[M]- 204.04280 140.4
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