CID 2776212

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol

Structural Information

Molecular Formula
C13H5F23O
SMILES
C(CO)C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
InChIKey
XYNROSMUVBVKIP-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

613.9973 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.00458 181.9
[M+Na]+ 636.98652 185.2
[M-H]- 612.99002 190.7
[M+NH4]+ 632.03112 191.4
[M+K]+ 652.96046 197.8
[M+H-H2O]+ 596.99456 168.5
[M+HCOO]- 658.99550 200.0
[M+CH3COO]- 673.01115 251.7
[M+Na-2H]- 634.97197 182.3
[M]+ 613.99675 179.8
[M]- 613.99785 179.8
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