PubChemLite - 148680-56-2 (C23H22ClF3N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CN2C(=O)C3CC(=NN3C=N2)C4=CC=C(C=C4)Cl)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C23H22ClF3N6O/c24-18-6-4-16(5-7-18)20-13-21-22(34)33(28-14-32(21)29-20)15-30-8-10-31(11-9-30)19-3-1-2-17(12-19)23(25,26)27/h1-7,12,14,21H,8-11,13,15H2

InChIKey

WVHUCHMLLJWOEQ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a-dihydropyrazolo[1,5-d][1,2,4]triazin-4-one

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]+	491.15685	220.4
[M+Na]+	513.13879	228.1
[M-H]-	489.14229	221.2
[M+NH4]+	508.18339	222.0
[M+K]+	529.11273	217.6
[M+H-H2O]+	473.14683	202.7
[M+HCOO]-	535.14777	219.5
[M+CH3COO]-	549.16342	224.1
[M+Na-2H]-	511.12424	216.4
[M]+	490.14902	214.1
[M]-	490.15012	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15685

220.4

[M+Na]+

513.13879

228.1

[M-H]-

489.14229

221.2

[M+NH4]+

508.18339

222.0

[M+K]+

529.11273

217.6

[M+H-H2O]+

473.14683

202.7

[M+HCOO]-

535.14777

219.5

[M+CH3COO]-

549.16342

224.1

[M+Na-2H]-

511.12424

216.4

[M]+

490.14902

214.1

[M]-

490.15012

214.1

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

148680-56-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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