CID 3820533

90177-96-1

Structural Information

Molecular Formula
C8H6F12O2
SMILES
C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
InChIKey
XZJPYETUABEQFI-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

970
Patents

362.0176 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.024876 166.2
[M+Na]+ 385.006818 174.4
[M-H]- 361.010324 150.5
[M+NH4]+ 380.051423 147.1
[M+K]+ 400.980758 171.1
[M+H-H2O]+ 345.014860 154.1
[M+HCOO]- 407.015801 163.4
[M+CH3COO]- 421.031451 210.3
[M+Na-2H]- 382.992266 170.0
[M]+ 362.01705142 146.8
[M]- 362.01814858 146.8
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