PubChemLite - Zk-814048 (C20H17Cl3N4O3S)

Structural Information

Molecular Formula

SMILES

CNCC1=CSC(=C1Cl)C(=O)NC2=C(C=C(C=C2OC)Cl)C(=O)NC3=NC=C(C=C3)Cl

InChI

InChI=1S/C20H17Cl3N4O3S/c1-24-7-10-9-31-18(16(10)23)20(29)27-17-13(5-12(22)6-14(17)30-2)19(28)26-15-4-3-11(21)8-25-15/h3-6,8-9,24H,7H2,1-2H3,(H,27,29)(H,25,26,28)

InChIKey

CYFNXPSIQONWKY-UHFFFAOYSA-N

Compound name

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(methylaminomethyl)thiophene-2-carboxamide

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]+	499.01598	211.3
[M+Na]+	520.99792	219.4
[M-H]-	497.00142	219.2
[M+NH4]+	516.04252	220.5
[M+K]+	536.97186	212.5
[M+H-H2O]+	481.00596	204.7
[M+HCOO]-	543.00690	216.5
[M+CH3COO]-	557.02255	240.2
[M+Na-2H]-	518.98337	207.8
[M]+	498.00815	219.3
[M]-	498.00925	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.01598

211.3

[M+Na]+

520.99792

219.4

[M-H]-

497.00142

219.2

[M+NH4]+

516.04252

220.5

[M+K]+

536.97186

212.5

[M+H-H2O]+

481.00596

204.7

[M+HCOO]-

543.00690

216.5

[M+CH3COO]-

557.02255

240.2

[M+Na-2H]-

518.98337

207.8

[M]+

498.00815

219.3

[M]-

498.00925

219.3

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

Zk-814048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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