PubChemLite - N-{4-[3-(5-chloro-2,4-dimethoxy-phenyl)-thioureido]-3-trifluoromethyl-phenyl}-2-fluoro-benzamide (C23H18ClF4N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F)Cl)OC

InChI

InChI=1S/C23H18ClF4N3O3S/c1-33-19-11-20(34-2)18(10-15(19)24)31-22(35)30-17-8-7-12(9-14(17)23(26,27)28)29-21(32)13-5-3-4-6-16(13)25/h3-11H,1-2H3,(H,29,32)(H2,30,31,35)

InChIKey

IKRZQZULFIBDGC-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-(trifluoromethyl)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]+	528.07662	217.2
[M+Na]+	550.05856	224.6
[M-H]-	526.06206	221.8
[M+NH4]+	545.10316	223.5
[M+K]+	566.03250	216.8
[M+H-H2O]+	510.06660	204.8
[M+HCOO]-	572.06754	226.3
[M+CH3COO]-	586.08319	248.8
[M+Na-2H]-	548.04401	215.0
[M]+	527.06879	218.6
[M]-	527.06989	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.07662

217.2

[M+Na]+

550.05856

224.6

[M-H]-

526.06206

221.8

[M+NH4]+

545.10316

223.5

[M+K]+

566.03250

216.8

[M+H-H2O]+

510.06660

204.8

[M+HCOO]-

572.06754

226.3

[M+CH3COO]-

586.08319

248.8

[M+Na-2H]-

548.04401

215.0

[M]+

527.06879

218.6

[M]-

527.06989

218.6

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

N-{4-[3-(5-chloro-2,4-dimethoxy-phenyl)-thioureido]-3-trifluoromethyl-phenyl}-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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