PubChemLite - 2-fluoro-n-{4-[3-(3-morpholin-4-yl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide (C25H22F4N4O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC(=CC(=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)C(F)(F)F

InChI

InChI=1S/C25H22F4N4O2S/c26-22-4-2-1-3-21(22)23(34)30-17-5-7-18(8-6-17)31-24(36)32-19-13-16(25(27,28)29)14-20(15-19)33-9-11-35-12-10-33/h1-8,13-15H,9-12H2,(H,30,34)(H2,31,32,36)

InChIKey

NKOVRUNQXDVXGX-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-morpholin-4-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]+	519.14723	218.5
[M+Na]+	541.12917	221.9
[M-H]-	517.13267	223.7
[M+NH4]+	536.17377	220.4
[M+K]+	557.10311	214.8
[M+H-H2O]+	501.13721	203.7
[M+HCOO]-	563.13815	226.3
[M+CH3COO]-	577.15380	246.8
[M+Na-2H]-	539.11462	217.6
[M]+	518.13940	210.4
[M]-	518.14050	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14723

218.5

[M+Na]+

541.12917

221.9

[M-H]-

517.13267

223.7

[M+NH4]+

536.17377

220.4

[M+K]+

557.10311

214.8

[M+H-H2O]+

501.13721

203.7

[M+HCOO]-

563.13815

226.3

[M+CH3COO]-

577.15380

246.8

[M+Na-2H]-

539.11462

217.6

[M]+

518.13940

210.4

[M]-

518.14050

210.4

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-morpholin-4-yl-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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