CID 3064171

3h-indazol-3-one, 2,3a,4,5-tetrahydro-6-(2-hydroxy-4-methoxyphenyl)-4-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C21H20N2O4
SMILES
COC1=CC=C(C=C1)C2CC(=CC3=NNC(=O)C23)C4=C(C=C(C=C4)OC)O
InChI
InChI=1S/C21H20N2O4/c1-26-14-5-3-12(4-6-14)17-9-13(10-18-20(17)21(25)23-22-18)16-8-7-15(27-2)11-19(16)24/h3-8,10-11,17,20,24H,9H2,1-2H3,(H,23,25)
InChIKey
ANAVKXVHPFERAO-UHFFFAOYSA-N
Compound name
6-(2-hydroxy-4-methoxyphenyl)-4-(4-methoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1423 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.149576 186.7
[M+Na]+ 387.131518 194.8
[M-H]- 363.135024 192.7
[M+NH4]+ 382.176123 197.8
[M+K]+ 403.105458 188.7
[M+H-H2O]+ 347.139560 177.0
[M+HCOO]- 409.140501 202.6
[M+CH3COO]- 423.156151 196.1
[M+Na-2H]- 385.116966 186.5
[M]+ 364.14175142 186.9
[M]- 364.14284858 186.9
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.