PubChemLite - 879576-22-4 (C22H24N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C2=NNC(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4)O

InChI

InChI=1S/C22H24N4O4S/c1-15-6-5-7-18(21(15)27)19-14-20(25-24-19)22(28)23-16-8-10-17(11-9-16)31(29,30)26-12-3-2-4-13-26/h5-11,14,27H,2-4,12-13H2,1H3,(H,23,28)(H,24,25)

InChIKey

UYSRWYGHALHLAZ-UHFFFAOYSA-N

Compound name

3-(2-hydroxy-3-methylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrazole-5-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]+	441.15910	202.2
[M+Na]+	463.14104	207.0
[M-H]-	439.14454	208.5
[M+NH4]+	458.18564	207.2
[M+K]+	479.11498	200.2
[M+H-H2O]+	423.14908	192.5
[M+HCOO]-	485.15002	211.1
[M+CH3COO]-	499.16567	208.6
[M+Na-2H]-	461.12649	201.0
[M]+	440.15127	199.0
[M]-	440.15237	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15910

202.2

[M+Na]+

463.14104

207.0

[M-H]-

439.14454

208.5

[M+NH4]+

458.18564

207.2

[M+K]+

479.11498

200.2

[M+H-H2O]+

423.14908

192.5

[M+HCOO]-

485.15002

211.1

[M+CH3COO]-

499.16567

208.6

[M+Na-2H]-

461.12649

201.0

[M]+

440.15127

199.0

[M]-

440.15237

199.0

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

879576-22-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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