PubChemLite - N-(4-{3-[2-(3-dimethylamino-trifluoromethyl-phenyl)-ethyl]-thioureido}-phenyl)-2-fluoro-benzamide (C25H24F4N4OS)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC(=C1C(F)(F)F)CCNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C25H24F4N4OS/c1-33(2)21-9-5-6-16(22(21)25(27,28)29)14-15-30-24(35)32-18-12-10-17(11-13-18)31-23(34)19-7-3-4-8-20(19)26/h3-13H,14-15H2,1-2H3,(H,31,34)(H2,30,32,35)

InChIKey

MGYDHXFCDQCELM-UHFFFAOYSA-N

Compound name

N-[4-[2-[3-(dimethylamino)-2-(trifluoromethyl)phenyl]ethylcarbamothioylamino]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]+	505.16798	217.0
[M+Na]+	527.14992	221.0
[M-H]-	503.15342	221.7
[M+NH4]+	522.19452	223.1
[M+K]+	543.12386	214.0
[M+H-H2O]+	487.15796	202.8
[M+HCOO]-	549.15890	230.7
[M+CH3COO]-	563.17455	252.6
[M+Na-2H]-	525.13537	215.1
[M]+	504.16015	213.4
[M]-	504.16125	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16798

217.0

[M+Na]+

527.14992

221.0

[M-H]-

503.15342

221.7

[M+NH4]+

522.19452

223.1

[M+K]+

543.12386

214.0

[M+H-H2O]+

487.15796

202.8

[M+HCOO]-

549.15890

230.7

[M+CH3COO]-

563.17455

252.6

[M+Na-2H]-

525.13537

215.1

[M]+

504.16015

213.4

[M]-

504.16125

213.4

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

N-(4-{3-[2-(3-dimethylamino-trifluoromethyl-phenyl)-ethyl]-thioureido}-phenyl)-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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