2-{[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-phenylacetamide (C25H22F3N3O2S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C25H22F3N3O2S/c1-2-3-13-33-19-11-9-17(10-12-19)22-14-21(25(26,27)28)20(15-29)24(31-22)34-16-23(32)30-18-7-5-4-6-8-18/h4-12,14H,2-3,13,16H2,1H3,(H,30,32)

InChIKey

SEFNFGZGFWHZMV-UHFFFAOYSA-N

Compound name

2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide

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]+	486.145776	217.9
[M+Na]+	508.127718	225.9
[M-H]-	484.131224	219.8
[M+NH4]+	503.172323	222.8
[M+K]+	524.101658	217.4
[M+H-H2O]+	468.135760	198.5
[M+HCOO]-	530.136701	226.1
[M+CH3COO]-	544.152351	244.6
[M+Na-2H]-	506.113166	215.4
[M]+	485.13795142	213.2
[M]-	485.13904858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.145776

217.9

[M+Na]+

508.127718

225.9

[M-H]-

484.131224

219.8

[M+NH4]+

503.172323

222.8

[M+K]+

524.101658

217.4

[M+H-H2O]+

468.135760

198.5

[M+HCOO]-

530.136701

226.1

[M+CH3COO]-

544.152351

244.6

[M+Na-2H]-

506.113166

215.4

[M]+

485.13795142

213.2

[M]-

485.13904858

213.2

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

2-{[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-phenylacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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