CID 3121915

303060-94-8

Structural Information

Molecular Formula
C25H23BrN2O4
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C25H23BrN2O4/c1-29-18-8-4-15(5-9-18)20-14-21-19-13-17(26)7-11-22(19)32-25(28(21)27-20)16-6-10-23(30-2)24(12-16)31-3/h4-13,21,25H,14H2,1-3H3
InChIKey
UQVBVONTMWGJNX-UHFFFAOYSA-N
Compound name
9-bromo-5-(3,4-dimethoxyphenyl)-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

494.0841 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09138 215.9
[M+Na]+ 517.07332 226.5
[M-H]- 493.07682 227.6
[M+NH4]+ 512.11792 226.6
[M+K]+ 533.04726 216.4
[M+H-H2O]+ 477.08136 211.9
[M+HCOO]- 539.08230 229.4
[M+CH3COO]- 553.09795 226.1
[M+Na-2H]- 515.05877 216.7
[M]+ 494.08355 238.8
[M]- 494.08465 238.8
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.