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
2
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 174.1
[M+Na]+ 510.91988 176.1
[M-H]- 486.92338 154.7
[M+NH4]+ 505.96448 181.2
[M+K]+ 526.89382 178.2
[M+H-H2O]+ 470.92792 157.9
[M+HCOO]- 532.92886 170.4
[M+CH3COO]- 546.94451 223.9
[M+Na-2H]- 508.90533 163.2
[M]+ 487.93011 153.1
[M]- 487.93121 153.1
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