PubChemLite - 102206-82-6 (C17H11F18NO3)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(N=C1C(CO)(C(F)(F)F)C(F)(F)F)C(CO)(C(F)(F)F)C(F)(F)F)C(CO)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C17H11F18NO3/c18-12(19,20)9(3-37,13(21,22)23)6-1-7(10(4-38,14(24,25)26)15(27,28)29)36-8(2-6)11(5-39,16(30,31)32)17(33,34)35/h1-2,37-39H,3-5H2

InChIKey

SQHNRKBXICTCDU-UHFFFAOYSA-N

Compound name

2-[2,6-bis[1,1,1,3,3,3-hexafluoro-2-(hydroxymethyl)propan-2-yl]pyridin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

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]+	620.05245	176.8
[M+Na]+	642.03439	181.1
[M-H]-	618.03789	184.7
[M+NH4]+	637.07899	183.4
[M+K]+	658.00833	188.7
[M+H-H2O]+	602.04243	164.0
[M+HCOO]-	664.04337	197.2
[M+CH3COO]-	678.05902	247.4
[M+Na-2H]-	640.01984	174.0
[M]+	619.04462	173.8
[M]-	619.04572	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.05245

176.8

[M+Na]+

642.03439

181.1

[M-H]-

618.03789

184.7

[M+NH4]+

637.07899

183.4

[M+K]+

658.00833

188.7

[M+H-H2O]+

602.04243

164.0

[M+HCOO]-

664.04337

197.2

[M+CH3COO]-

678.05902

247.4

[M+Na-2H]-

640.01984

174.0

[M]+

619.04462

173.8

[M]-

619.04572

173.8

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

102206-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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