CID 3684669

302914-06-3

Structural Information

Molecular Formula

C₂₃H₁₇BrCl₂N₂O

SMILES

CC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=C(O2)C(=CC(=C5)Cl)Cl

InChI

InChI=1S/C23H17BrCl2N2O/c1-13-2-4-15(5-3-13)23-28-21(18-10-17(25)11-19(26)22(18)29-23)12-20(27-28)14-6-8-16(24)9-7-14/h2-11,21,23H,12H2,1H3

InChIKey

AOVHEPBYWCROJX-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-7,9-dichloro-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: 0
Patents: 485.99014 Da
Monoisotopic Mass: 7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.997416	210.2
[M+Na]+	508.979358	224.3
[M-H]-	484.982864	221.1
[M+NH4]+	504.023963	223.2
[M+K]+	524.953298	210.3
[M+H-H2O]+	468.987400	207.4
[M+HCOO]-	530.988341	214.9
[M+CH3COO]-	545.003991	220.9
[M+Na-2H]-	506.964806	210.6
[M]+	485.98959142	232.2
[M]-	485.99068858	232.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.