CID 2776236

18017-20-4

Structural Information

Molecular Formula
C9H4F15I
SMILES
C(CI)C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2
InChIKey
TWQMZHBMFUUHQN-UHFFFAOYSA-N
Compound name
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

523.9118 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.91908 170.7
[M+Na]+ 546.90102 170.3
[M+NH4]+ 541.94562 170.0
[M+K]+ 562.87496 170.1
[M-H]- 522.90452 167.8
[M+Na-2H]- 544.88647 169.3
[M]+ 523.91125 169.7
[M]- 523.91235 169.7
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