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

literature stripe

Patent stripe

patents stripe