PubChemLite - Methyl {[5-[(3,5-dichlorophenyl)thio]-1-isopropyl-4-(pyridin-4-ylmethyl)-1h-pyrazol-3-yl]methyl}carbamate (C21H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=C(C(=N1)CNC(=O)OC)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C21H22Cl2N4O2S/c1-13(2)27-20(30-17-10-15(22)9-16(23)11-17)18(8-14-4-6-24-7-5-14)19(26-27)12-25-21(28)29-3/h4-7,9-11,13H,8,12H2,1-3H3,(H,25,28)

InChIKey

XFBBYLMAVHMFEV-UHFFFAOYSA-N

Compound name

methyl N-[[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methyl]carbamate

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]+	465.09133	205.8
[M+Na]+	487.07327	214.7
[M-H]-	463.07677	211.9
[M+NH4]+	482.11787	214.1
[M+K]+	503.04721	207.2
[M+H-H2O]+	447.08131	196.6
[M+HCOO]-	509.08225	211.0
[M+CH3COO]-	523.09790	231.6
[M+Na-2H]-	485.05872	201.5
[M]+	464.08350	214.5
[M]-	464.08460	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09133

205.8

[M+Na]+

487.07327

214.7

[M-H]-

463.07677

211.9

[M+NH4]+

482.11787

214.1

[M+K]+

503.04721

207.2

[M+H-H2O]+

447.08131

196.6

[M+HCOO]-

509.08225

211.0

[M+CH3COO]-

523.09790

231.6

[M+Na-2H]-

485.05872

201.5

[M]+

464.08350

214.5

[M]-

464.08460

214.5

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

Methyl {[5-[(3,5-dichlorophenyl)thio]-1-isopropyl-4-(pyridin-4-ylmethyl)-1h-pyrazol-3-yl]methyl}carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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