PubChemLite - 100991-88-6 (C16H14F12O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(CC(C(F)(F)F)(C(F)(F)F)O)O

InChI

InChI=1S/C16H14F12O4/c17-13(18,19)11(31,14(20,21)22)5-9(29)7-1-2-8(4-3-7)10(30)6-12(32,15(23,24)25)16(26,27)28/h1-4,9-10,29-32H,5-6H2

InChIKey

SUQZIKNKPDXXJX-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol

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]+	499.07732	196.8
[M+Na]+	521.05926	202.7
[M-H]-	497.06276	181.3
[M+NH4]+	516.10386	166.3
[M+K]+	537.03320	198.4
[M+H-H2O]+	481.06730	183.6
[M+HCOO]-	543.06824	177.7
[M+CH3COO]-	557.08389	227.5
[M+Na-2H]-	519.04471	197.1
[M]+	498.06949	176.8
[M]-	498.07059	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.07732

196.8

[M+Na]+

521.05926

202.7

[M-H]-

497.06276

181.3

[M+NH4]+

516.10386

166.3

[M+K]+

537.03320

198.4

[M+H-H2O]+

481.06730

183.6

[M+HCOO]-

543.06824

177.7

[M+CH3COO]-

557.08389

227.5

[M+Na-2H]-

519.04471

197.1

[M]+

498.06949

176.8

[M]-

498.07059

176.8

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

100991-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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