PubChemLite - 302914-04-1 (C24H19BrCl2N2O2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)Br)C5=C(O2)C(=CC(=C5)Cl)Cl

InChI

InChI=1S/C24H19BrCl2N2O2/c1-2-30-18-9-5-15(6-10-18)24-29-22(19-11-17(26)12-20(27)23(19)31-24)13-21(28-29)14-3-7-16(25)8-4-14/h3-12,22,24H,2,13H2,1H3

InChIKey

SUNHIUPUVJMNPH-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-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]+	517.00798	216.5
[M+Na]+	538.98992	229.9
[M-H]-	514.99342	227.3
[M+NH4]+	534.03452	228.2
[M+K]+	554.96386	216.5
[M+H-H2O]+	498.99796	213.4
[M+HCOO]-	560.99890	221.0
[M+CH3COO]-	575.01455	226.6
[M+Na-2H]-	536.97537	216.6
[M]+	516.00015	240.0
[M]-	516.00125	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.00798

216.5

[M+Na]+

538.98992

229.9

[M-H]-

514.99342

227.3

[M+NH4]+

534.03452

228.2

[M+K]+

554.96386

216.5

[M+H-H2O]+

498.99796

213.4

[M+HCOO]-

560.99890

221.0

[M+CH3COO]-

575.01455

226.6

[M+Na-2H]-

536.97537

216.6

[M]+

516.00015

240.0

[M]-

516.00125

240.0

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

302914-04-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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