CID 3066871

111570-63-9

Structural Information

Molecular Formula
C22H20N2O6
SMILES
COC1=CC(=C(C(=C1)OC)C2=CC3=NNC(=O)C3C(C2)C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C22H20N2O6/c1-27-13-8-16(25)20(19(9-13)28-2)12-5-14(21-15(6-12)23-24-22(21)26)11-3-4-17-18(7-11)30-10-29-17/h3-4,6-9,14,21,25H,5,10H2,1-2H3,(H,24,26)
InChIKey
PARAJVFQZBQLAV-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.13214 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.139416 193.7
[M+Na]+ 431.121358 202.2
[M-H]- 407.124864 202.6
[M+NH4]+ 426.165963 203.2
[M+K]+ 447.095298 199.4
[M+H-H2O]+ 391.129400 186.0
[M+HCOO]- 453.130341 206.9
[M+CH3COO]- 467.145991 203.3
[M+Na-2H]- 429.106806 192.3
[M]+ 408.13159142 197.2
[M]- 408.13268858 197.2
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.