PubChemLite - Einecs 252-567-0 (C22H27Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=NN(CC2)C3=CC=C(C=C3)S(=O)(=O)CCOCCN(C)C)Cl)Cl

InChI

InChI=1S/C22H27Cl2N3O3S/c1-16-14-20(23)21(24)15-19(16)22-8-9-27(25-22)17-4-6-18(7-5-17)31(28,29)13-12-30-11-10-26(2)3/h4-7,14-15H,8-13H2,1-3H3

InChIKey

GVSKMWDMUCOLRO-UHFFFAOYSA-N

Compound name

2-[2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine

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]+	484.12230	213.9
[M+Na]+	506.10424	222.2
[M-H]-	482.10774	222.3
[M+NH4]+	501.14884	223.3
[M+K]+	522.07818	215.7
[M+H-H2O]+	466.11228	205.1
[M+HCOO]-	528.11322	219.8
[M+CH3COO]-	542.12887	236.8
[M+Na-2H]-	504.08969	210.5
[M]+	483.11447	223.8
[M]-	483.11557	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12230

213.9

[M+Na]+

506.10424

222.2

[M-H]-

482.10774

222.3

[M+NH4]+

501.14884

223.3

[M+K]+

522.07818

215.7

[M+H-H2O]+

466.11228

205.1

[M+HCOO]-

528.11322

219.8

[M+CH3COO]-

542.12887

236.8

[M+Na-2H]-

504.08969

210.5

[M]+

483.11447

223.8

[M]-

483.11557

223.8

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

Einecs 252-567-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe