PubChemLite - N-{4-[3-(3-dimethylamino-5-trifluoromethyl-benzyl)-thioureido]-phenyl}-2-fluoro-benzamide (C24H22F4N4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22F4N4OS/c1-32(2)19-12-15(11-16(13-19)24(26,27)28)14-29-23(34)31-18-9-7-17(8-10-18)30-22(33)20-5-3-4-6-21(20)25/h3-13H,14H2,1-2H3,(H,30,33)(H2,29,31,34)

InChIKey

VADBKKZCLSNAHS-UHFFFAOYSA-N

Compound name

N-[4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methylcarbamothioylamino]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]+	491.15233	212.8
[M+Na]+	513.13427	217.3
[M-H]-	489.13777	217.7
[M+NH4]+	508.17887	219.5
[M+K]+	529.10821	210.4
[M+H-H2O]+	473.14231	198.8
[M+HCOO]-	535.14325	226.9
[M+CH3COO]-	549.15890	249.7
[M+Na-2H]-	511.11972	211.4
[M]+	490.14450	208.9
[M]-	490.14560	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15233

212.8

[M+Na]+

513.13427

217.3

[M-H]-

489.13777

217.7

[M+NH4]+

508.17887

219.5

[M+K]+

529.10821

210.4

[M+H-H2O]+

473.14231

198.8

[M+HCOO]-

535.14325

226.9

[M+CH3COO]-

549.15890

249.7

[M+Na-2H]-

511.11972

211.4

[M]+

490.14450

208.9

[M]-

490.14560

208.9

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-benzyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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