CID 77553

3-acetylcoumarin

Structural Information

Molecular Formula
C11H8O3
SMILES
CC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
InChIKey
CSPIFKKOBWYOEX-UHFFFAOYSA-N
Compound name
3-acetylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

936
Patents

188.04735 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05463 133.8
[M+Na]+ 211.03657 144.0
[M-H]- 187.04007 139.9
[M+NH4]+ 206.08117 153.6
[M+K]+ 227.01051 142.8
[M+H-H2O]+ 171.04461 128.0
[M+HCOO]- 233.04555 156.8
[M+CH3COO]- 247.06120 182.5
[M+Na-2H]- 209.02202 142.7
[M]+ 188.04680 137.0
[M]- 188.04790 137.0
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.