CID 6483033

3,6,7-trihydroxycoumarin

Structural Information

Molecular Formula
C9H6O5
SMILES
C1=C2C=C(C(=O)OC2=CC(=C1O)O)O
InChI
InChI=1S/C9H6O5/c10-5-1-4-2-7(12)9(13)14-8(4)3-6(5)11/h1-3,10-12H
InChIKey
LUODACDZXGGDIL-UHFFFAOYSA-N
Compound name
3,6,7-trihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
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

literature stripe

Patent stripe

patents stripe