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

4
Patents

414.00894 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.01622 181.0
[M+Na]+ 436.99816 191.4
[M-H]- 413.00166 169.3
[M+NH4]+ 432.04276 190.8
[M+K]+ 452.97210 186.2
[M+H-H2O]+ 397.00620 165.6
[M+HCOO]- 459.00714 180.3
[M+CH3COO]- 473.02279 222.4
[M+Na-2H]- 434.98361 183.3
[M]+ 414.00839 159.5
[M]- 414.00949 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe