CID 3064173

3h-indazol-3-one, 2,3a,4,5-tetrahydro-4-(1,3-benzodioxol-5-yl)-6-(2-hydroxy-4-methoxyphenyl)-

Structural Information

Molecular Formula
C21H18N2O5
SMILES
COC1=CC(=C(C=C1)C2=CC3=NNC(=O)C3C(C2)C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C21H18N2O5/c1-26-13-3-4-14(17(24)9-13)12-6-15(20-16(7-12)22-23-21(20)25)11-2-5-18-19(8-11)28-10-27-18/h2-5,7-9,15,20,24H,6,10H2,1H3,(H,23,25)
InChIKey
ALVSGDXPGRNMRR-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-6-(2-hydroxy-4-methoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.12158 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.128856 186.0
[M+Na]+ 401.110798 194.5
[M-H]- 377.114304 194.7
[M+NH4]+ 396.155403 196.6
[M+K]+ 417.084738 191.1
[M+H-H2O]+ 361.118840 178.4
[M+HCOO]- 423.119781 199.5
[M+CH3COO]- 437.135431 196.0
[M+Na-2H]- 399.096246 185.6
[M]+ 378.12103142 187.4
[M]- 378.12212858 187.4
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.