CID 21961

5736-49-2

Structural Information

Molecular Formula
C13HBrF10
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(C2=C(C(=C(C(=C2F)F)F)F)F)Br
InChI
InChI=1S/C13HBrF10/c14-3(1-4(15)8(19)12(23)9(20)5(1)16)2-6(17)10(21)13(24)11(22)7(2)18/h3H
InChIKey
YNRCTGFUNFLXMR-UHFFFAOYSA-N
Compound name
1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

425.9102 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.91748 186.1
[M+Na]+ 448.89942 204.1
[M-H]- 424.90292 185.3
[M+NH4]+ 443.94402 200.9
[M+K]+ 464.87336 188.6
[M+H-H2O]+ 408.90746 177.4
[M+HCOO]- 470.90840 196.3
[M+CH3COO]- 484.92405 227.0
[M+Na-2H]- 446.88487 180.2
[M]+ 425.90965 193.8
[M]- 425.91075 193.8
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