PubChemLite - N-{4-[3-(3-dimethylamino-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-2-fluoro-benzamide (C23H20F4N4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20F4N4OS/c1-31(2)18-12-14(23(25,26)27)11-17(13-18)30-22(33)29-16-9-7-15(8-10-16)28-21(32)19-5-3-4-6-20(19)24/h3-13H,1-2H3,(H,28,32)(H2,29,30,33)

InChIKey

HHUOJWOEXIOLBM-UHFFFAOYSA-N

Compound name

N-[4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]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]+	477.13668	208.6
[M+Na]+	499.11862	213.5
[M-H]-	475.12212	213.7
[M+NH4]+	494.16322	215.9
[M+K]+	515.09256	206.8
[M+H-H2O]+	459.12666	194.8
[M+HCOO]-	521.12760	223.0
[M+CH3COO]-	535.14325	246.8
[M+Na-2H]-	497.10407	207.6
[M]+	476.12885	204.3
[M]-	476.12995	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13668

208.6

[M+Na]+

499.11862

213.5

[M-H]-

475.12212

213.7

[M+NH4]+

494.16322

215.9

[M+K]+

515.09256

206.8

[M+H-H2O]+

459.12666

194.8

[M+HCOO]-

521.12760

223.0

[M+CH3COO]-

535.14325

246.8

[M+Na-2H]-

497.10407

207.6

[M]+

476.12885

204.3

[M]-

476.12995

204.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe