CID 5281416

Esculetin

Structural Information

Molecular Formula
C9H6O4
SMILES
C1=CC(=O)OC2=CC(=C(C=C21)O)O
InChI
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
InChIKey
ILEDWLMCKZNDJK-UHFFFAOYSA-N
Compound name
6,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

569
References

9595
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 129.5
[M+Na]+ 201.01583 140.6
[M-H]- 177.01933 133.5
[M+NH4]+ 196.06043 148.7
[M+K]+ 216.98977 138.8
[M+H-H2O]+ 161.02387 124.5
[M+HCOO]- 223.02481 151.2
[M+CH3COO]- 237.04046 174.8
[M+Na-2H]- 199.00128 139.1
[M]+ 178.02606 131.6
[M]- 178.02716 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.