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
8
Annotation Hits

210
References

3388
Patents

178.02661 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03389 130.8
[M+Na]+ 201.01583 145.4
[M+NH4]+ 196.06043 139.0
[M+K]+ 216.98977 140.3
[M-H]- 177.01933 133.6
[M+Na-2H]- 199.00128 136.9
[M]+ 178.02606 133.6
[M]- 178.02716 133.6
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