PubChemLite - Schembl655675 (C24H28Cl2N6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)CNC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H28Cl2N6O/c1-24(2,3)21-15-19(32(29-21)18-7-4-6-17(25)14-18)16-28-23(33)31-12-10-30(11-13-31)22-20(26)8-5-9-27-22/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,33)

InChIKey

UGDIRECFVAQSNI-UHFFFAOYSA-N

Compound name

N-[[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]methyl]-4-(3-chloropyridin-2-yl)piperazine-1-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]+	487.17745	218.9
[M+Na]+	509.15939	225.0
[M-H]-	485.16289	223.8
[M+NH4]+	504.20399	221.9
[M+K]+	525.13333	216.5
[M+H-H2O]+	469.16743	205.0
[M+HCOO]-	531.16837	220.7
[M+CH3COO]-	545.18402	223.9
[M+Na-2H]-	507.14484	216.0
[M]+	486.16962	219.0
[M]-	486.17072	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17745

218.9

[M+Na]+

509.15939

225.0

[M-H]-

485.16289

223.8

[M+NH4]+

504.20399

221.9

[M+K]+

525.13333

216.5

[M+H-H2O]+

469.16743

205.0

[M+HCOO]-

531.16837

220.7

[M+CH3COO]-

545.18402

223.9

[M+Na-2H]-

507.14484

216.0

[M]+

486.16962

219.0

[M]-

486.17072

219.0

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

Schembl655675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe