CID 3064171

Brn 5639406

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]+ 365.14958 186.7
[M+Na]+ 387.13152 194.8
[M-H]- 363.13502 192.7
[M+NH4]+ 382.17612 197.8
[M+K]+ 403.10546 188.7
[M+H-H2O]+ 347.13956 177.0
[M+HCOO]- 409.14050 202.6
[M+CH3COO]- 423.15615 196.1
[M+Na-2H]- 385.11697 186.5
[M]+ 364.14175 186.9
[M]- 364.14285 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.