CID 3064173

Brn 5649099

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]+ 379.12886 186.0
[M+Na]+ 401.11080 194.5
[M-H]- 377.11430 194.7
[M+NH4]+ 396.15540 196.6
[M+K]+ 417.08474 191.1
[M+H-H2O]+ 361.11884 178.4
[M+HCOO]- 423.11978 199.5
[M+CH3COO]- 437.13543 196.0
[M+Na-2H]- 399.09625 185.6
[M]+ 378.12103 187.4
[M]- 378.12213 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.