PubChemLite - Chembl520665 (C23H15Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)Cl)C(=O)C4=CN=C(C=C4)Cl

InChI

InChI=1S/C23H15Cl2N3O4S/c24-15-6-8-16(9-7-15)28(20(29)14-5-10-19(25)26-13-14)23(33)32-12-11-27-21(30)17-3-1-2-4-18(17)22(27)31/h1-10,13H,11-12H2

InChIKey

WSPCAEVNAFDRDB-UHFFFAOYSA-N

Compound name

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(6-chloropyridine-3-carbonyl)carbamothioate

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]+	500.02330	212.5
[M+Na]+	522.00524	221.4
[M-H]-	498.00874	222.0
[M+NH4]+	517.04984	221.7
[M+K]+	537.97918	215.0
[M+H-H2O]+	482.01328	204.2
[M+HCOO]-	544.01422	218.3
[M+CH3COO]-	558.02987	220.9
[M+Na-2H]-	519.99069	209.6
[M]+	499.01547	221.5
[M]-	499.01657	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.02330

212.5

[M+Na]+

522.00524

221.4

[M-H]-

498.00874

222.0

[M+NH4]+

517.04984

221.7

[M+K]+

537.97918

215.0

[M+H-H2O]+

482.01328

204.2

[M+HCOO]-

544.01422

218.3

[M+CH3COO]-

558.02987

220.9

[M+Na-2H]-

519.99069

209.6

[M]+

499.01547

221.5

[M]-

499.01657

221.5

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

Chembl520665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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