PubChemLite - 303093-90-5 (C23H15BrCl2N2O3)

Structural Information

Molecular Formula

SMILES

C1C2C3=C(C(=CC(=C3)Cl)Cl)OC(N2N=C1C4=CC=C(C=C4)Br)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C23H15BrCl2N2O3/c24-14-4-1-12(2-5-14)18-10-19-16-8-15(25)9-17(26)22(16)31-23(28(19)27-18)13-3-6-20-21(7-13)30-11-29-20/h1-9,19,23H,10-11H2

InChIKey

ROQGUGMKVJGXPY-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-7,9-dichloro-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]+	516.97158	217.7
[M+Na]+	538.95352	231.7
[M-H]-	514.95702	230.9
[M+NH4]+	533.99812	229.4
[M+K]+	554.92746	221.9
[M+H-H2O]+	498.96156	216.6
[M+HCOO]-	560.96250	220.2
[M+CH3COO]-	574.97815	228.3
[M+Na-2H]-	536.93897	216.4
[M]+	515.96375	241.4
[M]-	515.96485	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.97158

217.7

[M+Na]+

538.95352

231.7

[M-H]-

514.95702

230.9

[M+NH4]+

533.99812

229.4

[M+K]+

554.92746

221.9

[M+H-H2O]+

498.96156

216.6

[M+HCOO]-

560.96250

220.2

[M+CH3COO]-

574.97815

228.3

[M+Na-2H]-

536.93897

216.4

[M]+

515.96375

241.4

[M]-

515.96485

241.4

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

303093-90-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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