PubChemLite - 765910-49-4 (C22H14BrClFN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)F)Cl

InChI

InChI=1S/C22H14BrClFN3O4/c23-14-5-10-19(32-22(31)17-3-1-2-4-18(17)24)13(11-14)12-26-28-21(30)20(29)27-16-8-6-15(25)7-9-16/h1-12H,(H,27,29)(H,28,30)/b26-12+

InChIKey

ZFBKPTRZCCVPPZ-RPPGKUMJSA-N

Compound name

[4-bromo-2-[(E)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

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]+	517.99128	208.6
[M+Na]+	539.97322	217.0
[M-H]-	515.97672	219.9
[M+NH4]+	535.01782	218.6
[M+K]+	555.94716	203.7
[M+H-H2O]+	499.98126	203.2
[M+HCOO]-	561.98220	226.0
[M+CH3COO]-	575.99785	241.3
[M+Na-2H]-	537.95867	210.1
[M]+	516.98345	229.1
[M]-	516.98455	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.99128

208.6

[M+Na]+

539.97322

217.0

[M-H]-

515.97672

219.9

[M+NH4]+

535.01782

218.6

[M+K]+

555.94716

203.7

[M+H-H2O]+

499.98126

203.2

[M+HCOO]-

561.98220

226.0

[M+CH3COO]-

575.99785

241.3

[M+Na-2H]-

537.95867

210.1

[M]+

516.98345

229.1

[M]-

516.98455

229.1

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

765910-49-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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