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]+	517.031326	220.6
[M+Na]+	539.013268	231.9
[M-H]-	515.016774	232.4
[M+NH4]+	534.057873	231.7
[M+K]+	554.987208	219.1
[M+H-H2O]+	499.021310	216.7
[M+HCOO]-	561.022251	227.7
[M+CH3COO]-	575.037901	230.0
[M+Na-2H]-	536.998716	221.4
[M]+	516.02350142	240.7
[M]-	516.02459858	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.031326

220.6

[M+Na]+

539.013268

231.9

[M-H]-

515.016774

232.4

[M+NH4]+

534.057873

231.7

[M+K]+

554.987208

219.1

[M+H-H2O]+

499.021310

216.7

[M+HCOO]-

561.022251

227.7

[M+CH3COO]-

575.037901

230.0

[M+Na-2H]-

536.998716

221.4

[M]+

516.02350142

240.7

[M]-

516.02459858

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

Literature stripe

Patent stripe