PubChemLite - Rvahelggexoneh-uhfffaoysa-n (C21H22Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=C(C(=N1)COC(=O)N)COCC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C21H22Cl2N4O3S/c1-13(2)27-20(31-17-8-15(22)7-16(23)9-17)18(19(26-27)12-30-21(24)28)11-29-10-14-3-5-25-6-4-14/h3-9,13H,10-12H2,1-2H3,(H2,24,28)

InChIKey

RVAHELGGEXONEH-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)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]+	481.08626	207.6
[M+Na]+	503.06820	216.1
[M-H]-	479.07170	213.3
[M+NH4]+	498.11280	214.8
[M+K]+	519.04214	209.0
[M+H-H2O]+	463.07624	198.5
[M+HCOO]-	525.07718	212.4
[M+CH3COO]-	539.09283	233.8
[M+Na-2H]-	501.05365	202.8
[M]+	480.07843	216.8
[M]-	480.07953	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08626

207.6

[M+Na]+

503.06820

216.1

[M-H]-

479.07170

213.3

[M+NH4]+

498.11280

214.8

[M+K]+

519.04214

209.0

[M+H-H2O]+

463.07624

198.5

[M+HCOO]-

525.07718

212.4

[M+CH3COO]-

539.09283

233.8

[M+Na-2H]-

501.05365

202.8

[M]+

480.07843

216.8

[M]-

480.07953

216.8

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

Rvahelggexoneh-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe