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	214.9
[M+Na]+	515.13352	225.2
[M-H]-	491.13702	214.8
[M+NH4]+	510.17812	220.9
[M+K]+	531.10746	218.1
[M+H-H2O]+	475.14156	198.0
[M+HCOO]-	537.14250	217.3
[M+CH3COO]-	551.15815	242.4
[M+Na-2H]-	513.11897	210.9
[M]+	492.14375	210.2
[M]-	492.14485	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15158

214.9

[M+Na]+

515.13352

225.2

[M-H]-

491.13702

214.8

[M+NH4]+

510.17812

220.9

[M+K]+

531.10746

218.1

[M+H-H2O]+

475.14156

198.0

[M+HCOO]-

537.14250

217.3

[M+CH3COO]-

551.15815

242.4

[M+Na-2H]-

513.11897

210.9

[M]+

492.14375

210.2

[M]-

492.14485

210.2

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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