CID 18650021

88951-28-4

Structural Information

Molecular Formula
C14H11F15O2
SMILES
C1CC(CCC1C(=O)O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H11F15O2/c15-8(16,6-3-1-5(2-4-6)7(30)31)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,1-4H2,(H,30,31)
InChIKey
RSWLJPUDHSYLBQ-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

496.05194 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05922 198.0
[M+Na]+ 519.04116 204.5
[M-H]- 495.04466 183.1
[M+NH4]+ 514.08576 173.6
[M+K]+ 535.01510 200.3
[M+H-H2O]+ 479.04920 183.0
[M+HCOO]- 541.05014 188.0
[M+CH3COO]- 555.06579 234.7
[M+Na-2H]- 517.02661 197.6
[M]+ 496.05139 171.2
[M]- 496.05249 171.2
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