CID 3121918

303061-10-1

Structural Information

Molecular Formula
C23H18BrClN2O3
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Br)OC3C5=C(C=CC(=C5)Cl)O
InChI
InChI=1S/C23H18BrClN2O3/c1-29-16-6-2-13(3-7-16)19-12-20-17-10-14(24)4-9-22(17)30-23(27(20)26-19)18-11-15(25)5-8-21(18)28/h2-11,20,23,28H,12H2,1H3
InChIKey
IYUSUDFJUNFIKI-UHFFFAOYSA-N
Compound name
2-[9-bromo-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.01892 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.02620 209.9
[M+Na]+ 507.00814 222.4
[M-H]- 483.01164 220.7
[M+NH4]+ 502.05274 221.6
[M+K]+ 522.98208 210.0
[M+H-H2O]+ 467.01618 207.2
[M+HCOO]- 529.01712 218.4
[M+CH3COO]- 543.03277 220.5
[M+Na-2H]- 504.99359 211.1
[M]+ 484.01837 231.8
[M]- 484.01947 231.8
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.