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]+ 409.13942 193.7
[M+Na]+ 431.12136 202.2
[M-H]- 407.12486 202.6
[M+NH4]+ 426.16596 203.2
[M+K]+ 447.09530 199.4
[M+H-H2O]+ 391.12940 186.0
[M+HCOO]- 453.13034 206.9
[M+CH3COO]- 467.14599 203.3
[M+Na-2H]- 429.10681 192.3
[M]+ 408.13159 197.2
[M]- 408.13269 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.