CID 4181782

303104-36-1

Structural Information

Molecular Formula
C23H17BrCl2N2O2
SMILES
COC1=CC=CC=C1C2N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=C(O2)C(=CC(=C5)Cl)Cl
InChI
InChI=1S/C23H17BrCl2N2O2/c1-29-21-5-3-2-4-16(21)23-28-20(17-10-15(25)11-18(26)22(17)30-23)12-19(27-28)13-6-8-14(24)9-7-13/h2-11,20,23H,12H2,1H3
InChIKey
OUCLWJHFCUNFJC-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-7,9-dichloro-5-(2-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

501.98505 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.99233 212.0
[M+Na]+ 524.97427 225.9
[M-H]- 500.97777 223.0
[M+NH4]+ 520.01887 224.3
[M+K]+ 540.94821 212.7
[M+H-H2O]+ 484.98231 209.1
[M+HCOO]- 546.98325 216.9
[M+CH3COO]- 560.99890 222.6
[M+Na-2H]- 522.95972 212.6
[M]+ 501.98450 235.3
[M]- 501.98560 235.3
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.