PubChemLite - 303061-43-0 (C25H22Cl2N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C(=CC(=C4)Cl)Cl)OC3C5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C25H22Cl2N2O4/c1-30-17-7-4-14(5-8-17)20-13-21-18-11-16(26)12-19(27)24(18)33-25(29(21)28-20)15-6-9-22(31-2)23(10-15)32-3/h4-12,21,25H,13H2,1-3H3

InChIKey

HJXLAWIYMSCVAB-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

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]+	485.10295	216.5
[M+Na]+	507.08489	227.4
[M-H]-	483.08839	225.5
[M+NH4]+	502.12949	225.3
[M+K]+	523.05883	221.6
[M+H-H2O]+	467.09293	205.7
[M+HCOO]-	529.09387	222.5
[M+CH3COO]-	543.10952	225.1
[M+Na-2H]-	505.07034	214.8
[M]+	484.09512	225.7
[M]-	484.09622	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.10295

216.5

[M+Na]+

507.08489

227.4

[M-H]-

483.08839

225.5

[M+NH4]+

502.12949

225.3

[M+K]+

523.05883

221.6

[M+H-H2O]+

467.09293

205.7

[M+HCOO]-

529.09387

222.5

[M+CH3COO]-

543.10952

225.1

[M+Na-2H]-

505.07034

214.8

[M]+

484.09512

225.7

[M]-

484.09622

225.7

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

303061-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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