CID 11445640

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodooctadecane

Structural Information

Molecular Formula
C18H16F21I
SMILES
CCCCCCC(CC(C(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)(F)F)(F)F)I
InChI
InChI=1S/C18H16F21I/c1-2-3-4-5-6-8(40)7-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8H,2-7H2,1H3
InChIKey
NVHAUPRAVYZZAV-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodooctadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

757.99615 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.00343 232.4
[M+Na]+ 780.98537 236.7
[M-H]- 756.98887 238.8
[M+NH4]+ 776.02997 242.8
[M+K]+ 796.95931 249.5
[M+H-H2O]+ 740.99341 220.2
[M+HCOO]- 802.99435 246.7
[M+CH3COO]- 817.01000 264.5
[M+Na-2H]- 778.97082 228.4
[M]+ 757.99560 228.8
[M]- 757.99670 228.8
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

No patent data available for this compound.