CID 3121913

303060-92-6

Structural Information

Molecular Formula
C24H21BrN2O2
SMILES
CC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C=CC(=C5)Br
InChI
InChI=1S/C24H21BrN2O2/c1-15-3-5-17(6-4-15)24-27-22(20-13-18(25)9-12-23(20)29-24)14-21(26-27)16-7-10-19(28-2)11-8-16/h3-13,22,24H,14H2,1-2H3
InChIKey
CLYQQYXUKPFUSX-UHFFFAOYSA-N
Compound name
9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

448.07864 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08592 206.3
[M+Na]+ 471.06786 217.4
[M-H]- 447.07136 218.0
[M+NH4]+ 466.11246 219.0
[M+K]+ 487.04180 205.9
[M+H-H2O]+ 431.07590 202.9
[M+HCOO]- 493.07684 220.2
[M+CH3COO]- 507.09249 217.2
[M+Na-2H]- 469.05331 208.0
[M]+ 448.07809 226.1
[M]- 448.07919 226.1
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

patents stripe