CID 157608

80233-96-1

Structural Information

Molecular Formula
C7H6F9IO
SMILES
C(C(CO)I)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H6F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h3,18H,1-2H2
InChIKey
HWYUEAAHUZJSMM-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

403.93198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.939256 161.4
[M+Na]+ 426.921198 162.7
[M-H]- 402.924704 144.0
[M+NH4]+ 421.965803 171.0
[M+K]+ 442.895138 165.6
[M+H-H2O]+ 386.929240 147.7
[M+HCOO]- 448.930181 162.7
[M+CH3COO]- 462.945831 207.7
[M+Na-2H]- 424.906646 152.4
[M]+ 403.93143142 145.9
[M]- 403.93252858 145.9
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