PubChemLite - Ethyl 4-[({[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate (C25H20F3N3O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)C)C(F)(F)F)C#N

InChI

InChI=1S/C25H20F3N3O3S/c1-3-34-24(33)17-8-10-18(11-9-17)30-22(32)14-35-23-19(13-29)20(25(26,27)28)12-21(31-23)16-6-4-15(2)5-7-16/h4-12H,3,14H2,1-2H3,(H,30,32)

InChIKey

NILZRMIHPPCODR-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]benzoate

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]+	500.12502	222.2
[M+Na]+	522.10696	230.5
[M-H]-	498.11046	224.5
[M+NH4]+	517.15156	226.5
[M+K]+	538.08090	223.0
[M+H-H2O]+	482.11500	203.0
[M+HCOO]-	544.11594	229.7
[M+CH3COO]-	558.13159	247.2
[M+Na-2H]-	520.09241	218.2
[M]+	499.11719	217.9
[M]-	499.11829	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.12502

222.2

[M+Na]+

522.10696

230.5

[M-H]-

498.11046

224.5

[M+NH4]+

517.15156

226.5

[M+K]+

538.08090

223.0

[M+H-H2O]+

482.11500

203.0

[M+HCOO]-

544.11594

229.7

[M+CH3COO]-

558.13159

247.2

[M+Na-2H]-

520.09241

218.2

[M]+

499.11719

217.9

[M]-

499.11829

217.9

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

Ethyl 4-[({[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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