CID 3818596

2-(4-bromophenyl)-1'-propyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]

Structural Information

Molecular Formula
C23H26BrN3O
SMILES
CCCN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=CC=CC=C5O2
InChI
InChI=1S/C23H26BrN3O/c1-2-13-26-14-11-23(12-15-26)27-21(19-5-3-4-6-22(19)28-23)16-20(25-27)17-7-9-18(24)10-8-17/h3-10,21H,2,11-16H2,1H3
InChIKey
IWBUKYVEGJWBOC-UHFFFAOYSA-N
Compound name
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

0
References

0
Patents

439.12592 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13320 204.0
[M+Na]+ 462.11514 213.1
[M-H]- 438.11864 212.2
[M+NH4]+ 457.15974 217.6
[M+K]+ 478.08908 201.1
[M+H-H2O]+ 422.12318 199.7
[M+HCOO]- 484.12412 213.0
[M+CH3COO]- 498.13977 213.3
[M+Na-2H]- 460.10059 205.9
[M]+ 439.12537 219.2
[M]- 439.12647 219.2
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.