PubChemLite - 2-fluoro-n-(4-{3-[1-(4-fluoro-phenyl)-ethyl]-thioureido}-2-trifluoromethyl-phenyl)-2-fluoro-benzamide (C23H19F6N3OS)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CCC3(F)F)C(F)(F)F

InChI

InChI=1S/C23H19F6N3OS/c1-13(14-5-7-15(24)8-6-14)30-21(34)31-16-9-10-19(18(12-16)23(27,28)29)32-20(33)17-4-2-3-11-22(17,25)26/h2-10,12-13H,11H2,1H3,(H,32,33)(H2,30,31,34)

InChIKey

JFUVKWKAAQSGMV-UHFFFAOYSA-N

Compound name

6,6-difluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide

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]+	500.12258	209.7
[M+Na]+	522.10452	215.2
[M-H]-	498.10802	210.5
[M+NH4]+	517.14912	217.5
[M+K]+	538.07846	207.5
[M+H-H2O]+	482.11256	195.6
[M+HCOO]-	544.11350	218.1
[M+CH3COO]-	558.12915	244.5
[M+Na-2H]-	520.08997	207.1
[M]+	499.11475	201.2
[M]-	499.11585	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.12258

209.7

[M+Na]+

522.10452

215.2

[M-H]-

498.10802

210.5

[M+NH4]+

517.14912

217.5

[M+K]+

538.07846

207.5

[M+H-H2O]+

482.11256

195.6

[M+HCOO]-

544.11350

218.1

[M+CH3COO]-

558.12915

244.5

[M+Na-2H]-

520.08997

207.1

[M]+

499.11475

201.2

[M]-

499.11585

201.2

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-[1-(4-fluoro-phenyl)-ethyl]-thioureido}-2-trifluoromethyl-phenyl)-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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