CID 3121917

303060-96-0

Structural Information

Molecular Formula
C25H23BrN2O3
SMILES
CCOC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C=CC(=C5)Br
InChI
InChI=1S/C25H23BrN2O3/c1-3-30-20-11-6-17(7-12-20)25-28-23(21-14-18(26)8-13-24(21)31-25)15-22(27-28)16-4-9-19(29-2)10-5-16/h4-14,23,25H,3,15H2,1-2H3
InChIKey
SHZRKSAOHDUPEZ-UHFFFAOYSA-N
Compound name
9-bromo-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-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

478.0892 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.096476 213.0
[M+Na]+ 501.078418 223.3
[M-H]- 477.081924 224.5
[M+NH4]+ 496.123023 224.3
[M+K]+ 517.052358 212.3
[M+H-H2O]+ 461.086460 209.2
[M+HCOO]- 523.087401 226.6
[M+CH3COO]- 537.103051 223.3
[M+Na-2H]- 499.063866 214.3
[M]+ 478.08865142 234.3
[M]- 478.08974858 234.3
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.