CID 58915592

1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

Structural Information

Molecular Formula
C9H6F13I
SMILES
C(C(CC(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(C(F)(F)F)I
InChI
InChI=1S/C9H6F13I/c10-5(8(17,18)19,9(20,21)22)2-3(6(11,12)13)1-4(23)7(14,15)16/h3-4H,1-2H2
InChIKey
KXJJEMYFZPHHRL-UHFFFAOYSA-N
Compound name
1,1,1,2,7,7,7-heptafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

487.93066 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.93794 179.5
[M+Na]+ 510.91988 178.6
[M+NH4]+ 505.96448 178.3
[M+K]+ 526.89382 177.8
[M-H]- 486.92338 174.5
[M+Na-2H]- 508.90533 176.2
[M]+ 487.93011 177.7
[M]- 487.93121 177.7
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

patents stripe