PubChemLite - 101247-78-3 (C16H12F12O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H12F12O4/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/h1-4,9,29,31-32H,5-6H2

InChIKey

HEBKBNIPLXYMCJ-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-hydroxy-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butan-1-one

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]+	497.06166	196.1
[M+Na]+	519.04360	202.8
[M-H]-	495.04710	181.9
[M+NH4]+	514.08820	167.7
[M+K]+	535.01754	198.5
[M+H-H2O]+	479.05164	182.7
[M+HCOO]-	541.05258	178.9
[M+CH3COO]-	555.06823	228.7
[M+Na-2H]-	517.02905	196.8
[M]+	496.05383	177.2
[M]-	496.05493	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06166

196.1

[M+Na]+

519.04360

202.8

[M-H]-

495.04710

181.9

[M+NH4]+

514.08820

167.7

[M+K]+

535.01754

198.5

[M+H-H2O]+

479.05164

182.7

[M+HCOO]-

541.05258

178.9

[M+CH3COO]-

555.06823

228.7

[M+Na-2H]-

517.02905

196.8

[M]+

496.05383

177.2

[M]-

496.05493

177.2

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

101247-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe