PubChemLite - Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate (C24H17F4N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H17F4N3O3S/c1-2-34-23(33)15-5-9-17(10-6-15)30-21(32)13-35-22-18(12-29)19(24(26,27)28)11-20(31-22)14-3-7-16(25)8-4-14/h3-11H,2,13H2,1H3,(H,30,32)

InChIKey

VYHBCWDHWUZCGX-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-[3-cyano-6-(4-fluorophenyl)-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]+	504.09996	219.2
[M+Na]+	526.08190	227.9
[M-H]-	502.08540	220.4
[M+NH4]+	521.12650	223.3
[M+K]+	542.05584	220.2
[M+H-H2O]+	486.08994	199.4
[M+HCOO]-	548.09088	226.0
[M+CH3COO]-	562.10653	246.9
[M+Na-2H]-	524.06735	215.3
[M]+	503.09213	213.6
[M]-	503.09323	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.09996

219.2

[M+Na]+

526.08190

227.9

[M-H]-

502.08540

220.4

[M+NH4]+

521.12650

223.3

[M+K]+

542.05584

220.2

[M+H-H2O]+

486.08994

199.4

[M+HCOO]-

548.09088

226.0

[M+CH3COO]-

562.10653

246.9

[M+Na-2H]-

524.06735

215.3

[M]+

503.09213

213.6

[M]-

503.09323

213.6

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-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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