CID 323

Coumarin

Structural Information

Molecular Formula
C9H6O2
SMILES
C1=CC=C2C(=C1)C=CC(=O)O2
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Compound name
chromen-2-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

6519
References

49691
Patents

146.03677 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.04405 122.3
[M+Na]+ 169.02599 132.6
[M-H]- 145.02949 128.3
[M+NH4]+ 164.07059 143.7
[M+K]+ 184.99993 131.4
[M+H-H2O]+ 129.03403 116.9
[M+HCOO]- 191.03497 146.7
[M+CH3COO]- 205.05062 138.0
[M+Na-2H]- 167.01144 134.2
[M]+ 146.03622 124.3
[M]- 146.03732 124.3
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.