CID 5280569

Daphnetin

Structural Information

Molecular Formula
C9H6O4
SMILES
C1=CC(=C(C2=C1C=CC(=O)O2)O)O
InChI
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
InChIKey
ATEFPOUAMCWAQS-UHFFFAOYSA-N
Compound name
7,8-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

213
References

3866
Patents

178.02661 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.033886 129.5
[M+Na]+ 201.015828 140.6
[M-H]- 177.019334 133.5
[M+NH4]+ 196.060433 148.7
[M+K]+ 216.989768 138.8
[M+H-H2O]+ 161.023870 124.5
[M+HCOO]- 223.024811 151.2
[M+CH3COO]- 237.040461 174.8
[M+Na-2H]- 199.001276 139.1
[M]+ 178.02606142 131.6
[M]- 178.02715858 131.6
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