PubChemLite - Einecs 273-333-4 (C23H29ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)CCS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H29ClN4O3S/c1-27(2)15-3-14-25-23(29)13-17-32(30,31)21-10-8-20(9-11-21)28-16-12-22(26-28)18-4-6-19(24)7-5-18/h4-11H,3,12-17H2,1-2H3,(H,25,29)

InChIKey

GLHJZDBFFXSSCS-UHFFFAOYSA-N

Compound name

3-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-N-[3-(dimethylamino)propyl]propanamide

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]+	477.17218	214.4
[M+Na]+	499.15412	219.5
[M-H]-	475.15762	222.6
[M+NH4]+	494.19872	222.5
[M+K]+	515.12806	213.5
[M+H-H2O]+	459.16216	204.6
[M+HCOO]-	521.16310	225.3
[M+CH3COO]-	535.17875	238.2
[M+Na-2H]-	497.13957	212.7
[M]+	476.16435	220.8
[M]-	476.16545	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17218

214.4

[M+Na]+

499.15412

219.5

[M-H]-

475.15762

222.6

[M+NH4]+

494.19872

222.5

[M+K]+

515.12806

213.5

[M+H-H2O]+

459.16216

204.6

[M+HCOO]-

521.16310

225.3

[M+CH3COO]-

535.17875

238.2

[M+Na-2H]-

497.13957

212.7

[M]+

476.16435

220.8

[M]-

476.16545

220.8

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

Einecs 273-333-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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