5'-bromo-2-(4-bromophenyl)-9-chloro-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,3'-indolin]-2'-one (C23H14Br2ClN3O2)

Structural Information

Molecular Formula

SMILES

C1C2C3=C(C=CC(=C3)Cl)OC4(N2N=C1C5=CC=C(C=C5)Br)C6=C(C=CC(=C6)Br)NC4=O

InChI

InChI=1S/C23H14Br2ClN3O2/c24-13-3-1-12(2-4-13)19-11-20-16-10-15(26)6-8-21(16)31-23(29(20)28-19)17-9-14(25)5-7-18(17)27-22(23)30/h1-10,20H,11H2,(H,27,30)

InChIKey

LMZFLMNQPZVJRQ-UHFFFAOYSA-N

Compound name

5'-bromo-2-(4-bromophenyl)-9-chlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

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]+	557.921376	203.0
[M+Na]+	579.903318	215.3
[M-H]-	555.906824	212.9
[M+NH4]+	574.947923	216.9
[M+K]+	595.877258	201.1
[M+H-H2O]+	539.911360	210.7
[M+HCOO]-	601.912301	207.3
[M+CH3COO]-	615.927951	213.1
[M+Na-2H]-	577.888766	204.0
[M]+	556.91355142	237.7
[M]-	556.91464858	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.921376

203.0

[M+Na]+

579.903318

215.3

[M-H]-

555.906824

212.9

[M+NH4]+

574.947923

216.9

[M+K]+

595.877258

201.1

[M+H-H2O]+

539.911360

210.7

[M+HCOO]-

601.912301

207.3

[M+CH3COO]-

615.927951

213.1

[M+Na-2H]-

577.888766

204.0

[M]+

556.91355142

237.7

[M]-

556.91464858

237.7

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

5'-bromo-2-(4-bromophenyl)-9-chloro-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,3'-indolin]-2'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe