CID 11123131

141478-89-9

Structural Information

Molecular Formula
C13H9F13O2
SMILES
C1CCC(=O)C(C1)C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F13O2/c14-8(15,7(28)5-3-1-2-4-6(5)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,1-4H2
InChIKey
ZSCSEYRTJFTOQR-UHFFFAOYSA-N
Compound name
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

444.0395 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.04678 186.2
[M+Na]+ 467.02872 193.4
[M-H]- 443.03222 174.2
[M+NH4]+ 462.07332 194.3
[M+K]+ 483.00266 189.5
[M+H-H2O]+ 427.03676 172.1
[M+HCOO]- 489.03770 182.3
[M+CH3COO]- 503.05335 227.6
[M+Na-2H]- 465.01417 186.5
[M]+ 444.03895 163.6
[M]- 444.04005 163.6
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