CID 10719829

149068-60-0

Structural Information

Molecular Formula
C13H6BrF13
SMILES
C1=CC(=CC=C1CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)Br
InChI
InChI=1S/C13H6BrF13/c14-7-3-1-6(2-4-7)5-8(11(19,20)21,12(22,23)24)9(15,16)10(17,18)13(25,26)27/h1-4H,5H2
InChIKey
XNXSDDUAQKULBW-UHFFFAOYSA-N
Compound name
1-bromo-4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

487.94452 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.95180 210.3
[M+Na]+ 510.93374 222.7
[M-H]- 486.93724 202.3
[M+NH4]+ 505.97834 221.0
[M+K]+ 526.90768 208.9
[M+H-H2O]+ 470.94178 201.0
[M+HCOO]- 532.94272 208.9
[M+CH3COO]- 546.95837 229.5
[M+Na-2H]- 508.91919 211.6
[M]+ 487.94397 208.1
[M]- 487.94507 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe