PubChemLite - 4-(3-((6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl)methyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (C23H23F3N4O3S)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=S)N1CC2=CN=C(C=C2)OCC(C)(C)O)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

InChI

InChI=1S/C23H23F3N4O3S/c1-21(2,32)13-33-18-8-5-14(11-28-18)12-29-20(34)30(19(31)22(29,3)4)16-7-6-15(10-27)17(9-16)23(24,25)26/h5-9,11,32H,12-13H2,1-4H3

InChIKey

WVDXRFHMLCQHHK-UHFFFAOYSA-N

Compound name

4-[3-[[6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

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]+	493.15158	206.7
[M+Na]+	515.13352	214.8
[M+NH4]+	510.17812	206.6
[M+K]+	531.10746	205.7
[M-H]-	491.13702	196.4
[M+Na-2H]-	513.11897	207.4
[M]+	492.14375	204.4
[M]-	492.14485	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15158

206.7

[M+Na]+

515.13352

214.8

[M+NH4]+

510.17812

206.6

[M+K]+

531.10746

205.7

[M-H]-

491.13702

196.4

[M+Na-2H]-

513.11897

207.4

[M]+

492.14375

204.4

[M]-

492.14485

204.4

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

4-(3-((6-(2-hydroxy-2-methylpropoxy)pyridin-3-yl)methyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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