CID 3064170

Brn 5616156

Structural Information

Molecular Formula
C20H18N2O3
SMILES
COC1=CC(=C(C=C1)C2=CC3=NNC(=O)C3C(C2)C4=CC=CC=C4)O
InChI
InChI=1S/C20H18N2O3/c1-25-14-7-8-15(18(23)11-14)13-9-16(12-5-3-2-4-6-12)19-17(10-13)21-22-20(19)24/h2-8,10-11,16,19,23H,9H2,1H3,(H,22,24)
InChIKey
WRLWYNMVWMKELV-UHFFFAOYSA-N
Compound name
6-(2-hydroxy-4-methoxyphenyl)-4-phenyl-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.13174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 179.0
[M+Na]+ 357.12096 187.0
[M-H]- 333.12446 184.9
[M+NH4]+ 352.16556 191.2
[M+K]+ 373.09490 180.3
[M+H-H2O]+ 317.12900 169.5
[M+HCOO]- 379.12994 195.3
[M+CH3COO]- 393.14559 188.8
[M+Na-2H]- 355.10641 180.0
[M]+ 334.13119 177.1
[M]- 334.13229 177.1
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.