PubChemLite - 303059-99-6 (C27H18BrClN2O2)

Structural Information

Molecular Formula

SMILES

C1C2C3=C(C=CC(=C3)Br)OC(N2N=C1C4=CC5=CC=CC=C5C=C4)C(=O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C27H18BrClN2O2/c28-20-9-12-25-22(14-20)24-15-23(19-6-5-16-3-1-2-4-18(16)13-19)30-31(24)27(33-25)26(32)17-7-10-21(29)11-8-17/h1-14,24,27H,15H2

InChIKey

WQXHTHDNRXGHJY-UHFFFAOYSA-N

Compound name

(9-bromo-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-chlorophenyl)methanone

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]+	517.03133	220.6
[M+Na]+	539.01327	231.9
[M-H]-	515.01677	232.4
[M+NH4]+	534.05787	231.7
[M+K]+	554.98721	219.1
[M+H-H2O]+	499.02131	216.7
[M+HCOO]-	561.02225	227.7
[M+CH3COO]-	575.03790	230.0
[M+Na-2H]-	536.99872	221.4
[M]+	516.02350	240.7
[M]-	516.02460	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.03133

220.6

[M+Na]+

539.01327

231.9

[M-H]-

515.01677

232.4

[M+NH4]+

534.05787

231.7

[M+K]+

554.98721

219.1

[M+H-H2O]+

499.02131

216.7

[M+HCOO]-

561.02225

227.7

[M+CH3COO]-

575.03790

230.0

[M+Na-2H]-

536.99872

221.4

[M]+

516.02350

240.7

[M]-

516.02460

240.7

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

303059-99-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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