PubChemLite - 303107-17-7 (C24H20BrCl2N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20BrCl2N3O/c1-29(2)18-9-5-15(6-10-18)24-30-22(19-11-17(26)12-20(27)23(19)31-24)13-21(28-30)14-3-7-16(25)8-4-14/h3-12,22,24H,13H2,1-2H3

InChIKey

MBBQXROXFPTUOS-UHFFFAOYSA-N

Compound name

4-[2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline

Related CIDs

2D Structure

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]+	516.02394	217.4
[M+Na]+	538.00588	230.1
[M-H]-	514.00938	229.2
[M+NH4]+	533.05048	229.4
[M+K]+	553.97982	216.9
[M+H-H2O]+	498.01392	213.7
[M+HCOO]-	560.01486	223.1
[M+CH3COO]-	574.03051	227.5
[M+Na-2H]-	535.99133	217.3
[M]+	515.01611	240.3
[M]-	515.01721	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.02394

217.4

[M+Na]+

538.00588

230.1

[M-H]-

514.00938

229.2

[M+NH4]+

533.05048

229.4

[M+K]+

553.97982

216.9

[M+H-H2O]+

498.01392

213.7

[M+HCOO]-

560.01486

223.1

[M+CH3COO]-

574.03051

227.5

[M+Na-2H]-

535.99133

217.3

[M]+

515.01611

240.3

[M]-

515.01721

240.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

303107-17-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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