PubChemLite - Chembl3609719 (C22H23Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C=C1COC(=O)N)CC2=CC=C(C=C2)N)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C22H23Cl2N3O2S/c1-13(2)20-15(12-29-22(26)28)11-27(10-14-3-5-18(25)6-4-14)21(20)30-19-8-16(23)7-17(24)9-19/h3-9,11,13H,10,12,25H2,1-2H3,(H2,26,28)

InChIKey

KPWJLCKHAUYDKH-UHFFFAOYSA-N

Compound name

[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylpyrrol-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]+	464.09608	209.4
[M+Na]+	486.07802	217.8
[M-H]-	462.08152	217.2
[M+NH4]+	481.12262	219.8
[M+K]+	502.05196	209.7
[M+H-H2O]+	446.08606	202.1
[M+HCOO]-	508.08700	216.6
[M+CH3COO]-	522.10265	235.3
[M+Na-2H]-	484.06347	202.7
[M]+	463.08825	215.9
[M]-	463.08935	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.09608

209.4

[M+Na]+

486.07802

217.8

[M-H]-

462.08152

217.2

[M+NH4]+

481.12262

219.8

[M+K]+

502.05196

209.7

[M+H-H2O]+

446.08606

202.1

[M+HCOO]-

508.08700

216.6

[M+CH3COO]-

522.10265

235.3

[M+Na-2H]-

484.06347

202.7

[M]+

463.08825

215.9

[M]-

463.08935

215.9

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

Chembl3609719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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