767332-60-5 (C22H14BrCl2N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2)Cl)Cl)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)Br

InChI

InChI=1S/C22H14BrCl2N3O4/c23-14-4-7-16(8-5-14)27-20(29)21(30)28-26-12-13-2-1-3-17(10-13)32-22(31)18-9-6-15(24)11-19(18)25/h1-12H,(H,27,29)(H,28,30)/b26-12+

InChIKey

HPFGTXMLFKESKS-RPPGKUMJSA-N

Compound name

[3-[(E)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

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]+	533.961746	208.6
[M+Na]+	555.943688	217.8
[M-H]-	531.947194	220.6
[M+NH4]+	550.988293	218.8
[M+K]+	571.917628	204.0
[M+H-H2O]+	515.951730	205.1
[M+HCOO]-	577.952671	222.5
[M+CH3COO]-	591.968321	242.1
[M+Na-2H]-	553.929136	210.4
[M]+	532.95392142	231.6
[M]-	532.95501858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.961746

208.6

[M+Na]+

555.943688

217.8

[M-H]-

531.947194

220.6

[M+NH4]+

550.988293

218.8

[M+K]+

571.917628

204.0

[M+H-H2O]+

515.951730

205.1

[M+HCOO]-

577.952671

222.5

[M+CH3COO]-

591.968321

242.1

[M+Na-2H]-

553.929136

210.4

[M]+

532.95392142

231.6

[M]-

532.95501858

231.6

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

767332-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe