CID 70083

865-86-1

Structural Information

Molecular Formula
C12H5F21O
SMILES
C(CO)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2
InChIKey
FLXYIZWPNQYPIT-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

48
References

529
Patents

564.0005 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.00778 174.1
[M+Na]+ 586.98972 178.0
[M-H]- 562.99322 181.8
[M+NH4]+ 582.03432 182.8
[M+K]+ 602.96366 189.2
[M+H-H2O]+ 546.99776 161.3
[M+HCOO]- 608.99870 192.8
[M+CH3COO]- 623.01435 245.7
[M+Na-2H]- 584.97517 174.1
[M]+ 563.99995 172.2
[M]- 564.00105 172.2
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