CID 135565903

Opicapone

Structural Information

Molecular Formula
C15H10Cl2N4O6
SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
InChIKey
ASOADIZOVZTJSR-UHFFFAOYSA-N
Compound name
5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

95
References

1223
Patents

411.99774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00502 194.0
[M+Na]+ 434.98696 202.5
[M-H]- 410.99046 197.5
[M+NH4]+ 430.03156 198.9
[M+K]+ 450.96090 189.1
[M+H-H2O]+ 394.99500 194.6
[M+HCOO]- 456.99594 201.7
[M+CH3COO]- 471.01159 203.9
[M+Na-2H]- 432.97241 197.5
[M]+ 411.99719 195.8
[M]- 411.99829 195.8
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.