CID 54676761

4,5,7-trihydroxycoumarin

Structural Information

Molecular Formula
C9H6O5
SMILES
C1=C(C=C2C(=C1O)C(=CC(=O)O2)O)O
InChI
InChI=1S/C9H6O5/c10-4-1-5(11)9-6(12)3-8(13)14-7(9)2-4/h1-3,10-12H
InChIKey
HPNWGYCBCHLEMW-UHFFFAOYSA-N
Compound name
4,5,7-trihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

89
Patents

194.02153 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02881 133.0
[M+Na]+ 217.01075 144.4
[M-H]- 193.01425 135.9
[M+NH4]+ 212.05535 151.0
[M+K]+ 232.98469 142.4
[M+H-H2O]+ 177.01879 128.1
[M+HCOO]- 239.01973 153.3
[M+CH3COO]- 253.03538 176.1
[M+Na-2H]- 214.99620 141.4
[M]+ 194.02098 135.1
[M]- 194.02208 135.1
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.