PubChemLite - N-[4-{3-(5-chloro-2,4-dimethoxy-phenyl)-thioureido}-phenyl]-2-trifluoromethyl-benzamide (C23H19ClF3N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(F)(F)F)Cl)OC

InChI

InChI=1S/C23H19ClF3N3O3S/c1-32-19-12-20(33-2)18(11-17(19)24)30-22(34)29-14-9-7-13(8-10-14)28-21(31)15-5-3-4-6-16(15)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H2,29,30,34)

InChIKey

XFENDSWRHPKDIT-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-(trifluoromethyl)benzamide

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]+	510.08605	214.4
[M+Na]+	532.06799	220.9
[M-H]-	508.07149	220.1
[M+NH4]+	527.11259	221.3
[M+K]+	548.04193	213.6
[M+H-H2O]+	492.07603	202.8
[M+HCOO]-	554.07697	224.6
[M+CH3COO]-	568.09262	245.0
[M+Na-2H]-	530.05344	213.5
[M]+	509.07822	216.4
[M]-	509.07932	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.08605

214.4

[M+Na]+

532.06799

220.9

[M-H]-

508.07149

220.1

[M+NH4]+

527.11259

221.3

[M+K]+

548.04193

213.6

[M+H-H2O]+

492.07603

202.8

[M+HCOO]-

554.07697

224.6

[M+CH3COO]-

568.09262

245.0

[M+Na-2H]-

530.05344

213.5

[M]+

509.07822

216.4

[M]-

509.07932

216.4

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}-phenyl]-2-trifluoromethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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