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]+ 479.09648 213.0
[M+Na]+ 501.07842 223.3
[M-H]- 477.08192 224.5
[M+NH4]+ 496.12302 224.3
[M+K]+ 517.05236 212.3
[M+H-H2O]+ 461.08646 209.2
[M+HCOO]- 523.08740 226.6
[M+CH3COO]- 537.10305 223.3
[M+Na-2H]- 499.06387 214.3
[M]+ 478.08865 234.3
[M]- 478.08975 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.