CID 142815

1,4-bis(heptafluoroisopropyl)benzene

Structural Information

Molecular Formula

C₁₂H₄F₁₄

SMILES

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

InChI

InChI=1S/C12H4F14/c13-7(9(15,16)17,10(18,19)20)5-1-2-6(4-3-5)8(14,11(21,22)23)12(24,25)26/h1-4H

InChIKey

BPGZBMINTWQDOH-UHFFFAOYSA-N

Compound name

1,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 414.00894 Da
Monoisotopic Mass: 6.4
XlogP (predicted)

Profile

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]+	415.016216	181.0
[M+Na]+	436.998158	191.4
[M-H]-	413.001664	169.3
[M+NH4]+	432.042763	190.8
[M+K]+	452.972098	186.2
[M+H-H2O]+	397.006200	165.6
[M+HCOO]-	459.007141	180.3
[M+CH3COO]-	473.022791	222.4
[M+Na-2H]-	434.983606	183.3
[M]+	414.00839142	159.5
[M]-	414.00948858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe