PubChemLite - Schembl6814483 (C22H17Cl3FN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2Cl)NC(=O)C3=CC=CC=C3F)Cl)Cl)OC

InChI

InChI=1S/C22H17Cl3FN3O3S/c1-31-18-10-19(32-2)17(9-13(18)23)28-22(33)29-20-14(24)7-11(8-15(20)25)27-21(30)12-5-3-4-6-16(12)26/h3-10H,1-2H3,(H,27,30)(H2,28,29,33)

InChIKey

ZUVAJKBIJKAPOE-UHFFFAOYSA-N

Compound name

N-[3,5-dichloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	528.01128	213.5
[M+Na]+	549.99322	221.8
[M-H]-	525.99672	220.8
[M+NH4]+	545.03782	221.3
[M+K]+	565.96716	214.3
[M+H-H2O]+	510.00126	206.2
[M+HCOO]-	572.00220	217.7
[M+CH3COO]-	586.01785	246.6
[M+Na-2H]-	547.97867	210.4
[M]+	527.00345	220.9
[M]-	527.00455	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.01128

213.5

[M+Na]+

549.99322

221.8

[M-H]-

525.99672

220.8

[M+NH4]+

545.03782

221.3

[M+K]+

565.96716

214.3

[M+H-H2O]+

510.00126

206.2

[M+HCOO]-

572.00220

217.7

[M+CH3COO]-

586.01785

246.6

[M+Na-2H]-

547.97867

210.4

[M]+

527.00345

220.9

[M]-

527.00455

220.9

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

Schembl6814483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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