PubChemLite - N-[1-(4-bromophenyl)ethyl]-1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide (C24H18BrCl2N3O3)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)Br)NC(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C24H18BrCl2N3O3/c1-14(15-2-4-16(25)5-3-15)28-22(31)21-23(32)29(19-10-6-17(26)7-11-19)30(24(21)33)20-12-8-18(27)9-13-20/h2-14,32H,1H3,(H,28,31)

InChIKey

MYYPEIVLFCIFBB-UHFFFAOYSA-N

Compound name

N-[1-(4-bromophenyl)ethyl]-1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxopyrazole-4-carboxamide

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]+	545.99812	213.3
[M+Na]+	567.98006	225.3
[M-H]-	543.98356	224.7
[M+NH4]+	563.02466	222.1
[M+K]+	583.95400	210.4
[M+H-H2O]+	527.98810	210.0
[M+HCOO]-	589.98904	221.6
[M+CH3COO]-	604.00469	223.2
[M+Na-2H]-	565.96551	211.4
[M]+	544.99029	236.0
[M]-	544.99139	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.99812

213.3

[M+Na]+

567.98006

225.3

[M-H]-

543.98356

224.7

[M+NH4]+

563.02466

222.1

[M+K]+

583.95400

210.4

[M+H-H2O]+

527.98810

210.0

[M+HCOO]-

589.98904

221.6

[M+CH3COO]-

604.00469

223.2

[M+Na-2H]-

565.96551

211.4

[M]+

544.99029

236.0

[M]-

544.99139

236.0

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

N-[1-(4-bromophenyl)ethyl]-1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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