CID 3400827

Chembl212457

Structural Information

Molecular Formula
C23H25Br2N3O
SMILES
CCCN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=C(O2)C=CC(=C5)Br
InChI
InChI=1S/C23H25Br2N3O/c1-2-11-27-12-9-23(10-13-27)28-21(19-14-18(25)7-8-22(19)29-23)15-20(26-28)16-3-5-17(24)6-4-16/h3-8,14,21H,2,9-13,15H2,1H3
InChIKey
WTSCZGUKFYBRBM-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-bromophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.03644 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.04372 202.8
[M+Na]+ 540.02566 198.3
[M+NH4]+ 535.07026 205.2
[M+K]+ 555.99960 202.2
[M-H]- 516.02916 205.6
[M+Na-2H]- 538.01111 202.3
[M]+ 517.03589 202.1
[M]- 517.03699 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.