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

23
Patents

613.9973 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.004576 181.9
[M+Na]+ 636.986518 185.2
[M-H]- 612.990024 190.7
[M+NH4]+ 632.031123 191.4
[M+K]+ 652.960458 197.8
[M+H-H2O]+ 596.994560 168.5
[M+HCOO]- 658.995501 200.0
[M+CH3COO]- 673.011151 251.7
[M+Na-2H]- 634.971966 182.3
[M]+ 613.99675142 179.8
[M]- 613.99784858 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