CID 4371992

303061-12-3

Structural Information

Molecular Formula
C22H18BrN3O2
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC=NC=C5
InChI
InChI=1S/C22H18BrN3O2/c1-27-17-5-2-14(3-6-17)19-13-20-18-12-16(23)4-7-21(18)28-22(26(20)25-19)15-8-10-24-11-9-15/h2-12,20,22H,13H2,1H3
InChIKey
UMLPMZKGGPUJSG-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.05823 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06551 199.3
[M+Na]+ 458.04745 210.4
[M-H]- 434.05095 209.7
[M+NH4]+ 453.09205 210.9
[M+K]+ 474.02139 199.0
[M+H-H2O]+ 418.05549 195.5
[M+HCOO]- 480.05643 212.7
[M+CH3COO]- 494.07208 210.1
[M+Na-2H]- 456.03290 202.8
[M]+ 435.05768 218.7
[M]- 435.05878 218.7
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.