PubChemLite - 303060-61-9 (C26H17BrCl2N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H17BrCl2N2O2/c27-17-7-8-24(32)20(10-17)26-31-23(19-11-18(28)12-21(29)25(19)33-26)13-22(30-31)16-6-5-14-3-1-2-4-15(14)9-16/h1-12,23,26,32H,13H2

InChIKey

RBNNCUPYEPLFCE-UHFFFAOYSA-N

Compound name

4-bromo-2-(7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol

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]+	538.99233	222.0
[M+Na]+	560.97427	235.5
[M-H]-	536.97777	232.5
[M+NH4]+	556.01887	232.9
[M+K]+	576.94821	221.9
[M+H-H2O]+	520.98231	218.7
[M+HCOO]-	582.98325	224.1
[M+CH3COO]-	596.99890	231.2
[M+Na-2H]-	558.95972	222.2
[M]+	537.98450	243.6
[M]-	537.98560	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.99233

222.0

[M+Na]+

560.97427

235.5

[M-H]-

536.97777

232.5

[M+NH4]+

556.01887

232.9

[M+K]+

576.94821

221.9

[M+H-H2O]+

520.98231

218.7

[M+HCOO]-

582.98325

224.1

[M+CH3COO]-

596.99890

231.2

[M+Na-2H]-

558.95972

222.2

[M]+

537.98450

243.6

[M]-

537.98560

243.6

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

303060-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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