PubChemLite - 4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1h-pyrazol-5-yl)benzene-1,3-diol (C21H23ClN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCN(CC2)C3=C(NN=C3)C4=CC(=C(C=C4O)O)Cl

InChI

InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

InChIKey

BDFJIEMVNDLSTB-UHFFFAOYSA-N

Compound name

4-chloro-6-[4-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1H-pyrazol-5-yl]benzene-1,3-diol

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]+	463.12013	207.0
[M+Na]+	485.10207	214.8
[M-H]-	461.10557	211.4
[M+NH4]+	480.14667	211.0
[M+K]+	501.07601	206.3
[M+H-H2O]+	445.11011	197.7
[M+HCOO]-	507.11105	208.5
[M+CH3COO]-	521.12670	213.2
[M+Na-2H]-	483.08752	203.7
[M]+	462.11230	207.0
[M]-	462.11340	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12013

207.0

[M+Na]+

485.10207

214.8

[M-H]-

461.10557

211.4

[M+NH4]+

480.14667

211.0

[M+K]+

501.07601

206.3

[M+H-H2O]+

445.11011

197.7

[M+HCOO]-

507.11105

208.5

[M+CH3COO]-

521.12670

213.2

[M+Na-2H]-

483.08752

203.7

[M]+

462.11230

207.0

[M]-

462.11340

207.0

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

4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1h-pyrazol-5-yl)benzene-1,3-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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