CID 138396279

1,1,1,2,2,3,3,4,4,7,7,7-dodecafluoro-6-iodoheptane

Structural Information

Molecular Formula
C7H3F12I
SMILES
C(C(C(F)(F)F)I)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H3F12I/c8-3(9,1-2(20)4(10,11)12)5(13,14)6(15,16)7(17,18)19/h2H,1H2
InChIKey
CAANKOCZJQMYMU-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,7,7,7-dodecafluoro-6-iodoheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

441.90878 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.91606 163.6
[M+Na]+ 464.89800 166.2
[M-H]- 440.90150 145.2
[M+NH4]+ 459.94260 172.3
[M+K]+ 480.87194 168.7
[M+H-H2O]+ 424.90604 148.2
[M+HCOO]- 486.90698 162.1
[M+CH3COO]- 500.92263 216.7
[M+Na-2H]- 462.88345 154.9
[M]+ 441.90823 143.9
[M]- 441.90933 143.9
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

No patent data available for this compound.