CID 2736750

102780-88-1

Structural Information

Molecular Formula
C6F13I
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)I
InChI
InChI=1S/C6F13I/c7-2(8,3(9,10)6(17,18)19)1(20,4(11,12)13)5(14,15)16
InChIKey
PCOHEQOCJXXENZ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,5,5,5-decafluoro-4-iodo-4-(trifluoromethyl)pentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

445.8837 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.89098 163.4
[M+Na]+ 468.87292 167.0
[M-H]- 444.87642 144.8
[M+NH4]+ 463.91752 171.9
[M+K]+ 484.84686 169.4
[M+H-H2O]+ 428.88096 147.9
[M+HCOO]- 490.88190 160.8
[M+CH3COO]- 504.89755 216.2
[M+Na-2H]- 466.85837 156.8
[M]+ 445.88315 141.8
[M]- 445.88425 141.8
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

patents stripe