PubChemLite - Pyrazole derivative 7 (C28H23Cl2F2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(N(N=C1C(=O)NN2CCN(CC2)C(=O)C3=C(C=C(C=C3)F)F)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H23Cl2F2N5O3/c1-40-26-24(33-37(23-5-3-2-4-21(23)30)25(26)17-6-8-18(29)9-7-17)27(38)34-36-14-12-35(13-15-36)28(39)20-11-10-19(31)16-22(20)32/h2-11,16H,12-15H2,1H3,(H,34,38)

InChIKey

RXXJWLVGDKFAMN-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-4-methoxypyrazole-3-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]+	586.12188	233.6
[M+Na]+	608.10382	240.9
[M-H]-	584.10732	240.8
[M+NH4]+	603.14842	233.5
[M+K]+	624.07776	232.0
[M+H-H2O]+	568.11186	217.7
[M+HCOO]-	630.11280	235.8
[M+CH3COO]-	644.12845	238.0
[M+Na-2H]-	606.08927	226.5
[M]+	585.11405	234.4
[M]-	585.11515	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.12188

233.6

[M+Na]+

608.10382

240.9

[M-H]-

584.10732

240.8

[M+NH4]+

603.14842

233.5

[M+K]+

624.07776

232.0

[M+H-H2O]+

568.11186

217.7

[M+HCOO]-

630.11280

235.8

[M+CH3COO]-

644.12845

238.0

[M+Na-2H]-

606.08927

226.5

[M]+

585.11405

234.4

[M]-

585.11515

234.4

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

Pyrazole derivative 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe