CID 2736617

1-chloro-8-iodoperfluorooctane

Structural Information

Molecular Formula
C8ClF16I
SMILES
C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F
InChI
InChI=1S/C8ClF16I/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
InChIKey
UUDAHXKFALCGJQ-UHFFFAOYSA-N
Compound name
1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodooctane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

561.8478 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.85508 182.3
[M+Na]+ 584.83702 186.7
[M-H]- 560.84052 162.6
[M+NH4]+ 579.88162 202.1
[M+K]+ 600.81096 186.6
[M+H-H2O]+ 544.84506 165.8
[M+HCOO]- 606.84600 213.6
[M+CH3COO]- 620.86165 234.6
[M+Na-2H]- 582.82247 176.2
[M]+ 561.84725 158.6
[M]- 561.84835 158.6
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