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
9
Annotation Hits

6476
References

121878
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 123.6
[M+Na]+ 169.02599 139.6
[M+NH4]+ 164.07059 133.8
[M+K]+ 184.99993 132.4
[M-H]- 145.02949 128.5
[M+Na-2H]- 167.01144 132.5
[M]+ 146.03622 127.4
[M]- 146.03732 127.4
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