PubChemLite - 2-fluoro-n-{4-[3-(3-pyrrolidin-1-yl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide (C25H22F4N4OS)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=CC(=CC(=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)C(F)(F)F

InChI

InChI=1S/C25H22F4N4OS/c26-22-6-2-1-5-21(22)23(34)30-17-7-9-18(10-8-17)31-24(35)32-19-13-16(25(27,28)29)14-20(15-19)33-11-3-4-12-33/h1-2,5-10,13-15H,3-4,11-12H2,(H,30,34)(H2,31,32,35)

InChIKey

GCKMCKCJMQNPDR-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]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]+	503.15233	212.9
[M+Na]+	525.13427	217.2
[M-H]-	501.13777	218.5
[M+NH4]+	520.17887	219.1
[M+K]+	541.10821	208.8
[M+H-H2O]+	485.14231	199.5
[M+HCOO]-	547.14325	223.8
[M+CH3COO]-	561.15890	243.5
[M+Na-2H]-	523.11972	209.9
[M]+	502.14450	205.6
[M]-	502.14560	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.15233

212.9

[M+Na]+

525.13427

217.2

[M-H]-

501.13777

218.5

[M+NH4]+

520.17887

219.1

[M+K]+

541.10821

208.8

[M+H-H2O]+

485.14231

199.5

[M+HCOO]-

547.14325

223.8

[M+CH3COO]-

561.15890

243.5

[M+Na-2H]-

523.11972

209.9

[M]+

502.14450

205.6

[M]-

502.14560

205.6

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

2-fluoro-n-{4-[3-(3-pyrrolidin-1-yl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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