CID 14923061

1,4-dimethyl-2-(tridecafluorohexyl)benzene

Structural Information

Molecular Formula
C14H9F13
SMILES
CC1=CC(=C(C=C1)C)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H9F13/c1-6-3-4-7(2)8(5-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3
InChIKey
PTWQEKZPSMBKGD-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

424.04965 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05693 185.4
[M+Na]+ 447.03887 195.5
[M-H]- 423.04237 174.6
[M+NH4]+ 442.08347 195.0
[M+K]+ 463.01281 190.4
[M+H-H2O]+ 407.04691 170.6
[M+HCOO]- 469.04785 185.0
[M+CH3COO]- 483.06350 228.0
[M+Na-2H]- 445.02432 187.0
[M]+ 424.04910 166.5
[M]- 424.05020 166.5
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