CID 71441727

1,2,3,4,5-pentafluoro-6-(heptadecafluorooctyl)benzene

Structural Information

Molecular Formula
C14F22
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36
InChIKey
XEEKUPFDNJGSMT-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

585.96484 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.97212 223.4
[M+Na]+ 608.95406 236.1
[M-H]- 584.95756 180.1
[M+NH4]+ 603.99866 183.2
[M+K]+ 624.92800 229.6
[M+H-H2O]+ 568.96210 204.4
[M+HCOO]- 630.96304 197.1
[M+CH3COO]- 644.97869 253.2
[M+Na-2H]- 606.93951 219.6
[M]+ 585.96429 169.8
[M]- 585.96539 169.8
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