CID 2776406

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol

Structural Information

Molecular Formula
C11H7F17O2
SMILES
C(C(CO)O)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
InChI
InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2
InChIKey
CGRIOEGIXRPCJU-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

219
Patents

494.01746 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.02474 164.8
[M+Na]+ 517.00668 168.8
[M-H]- 493.01018 171.1
[M+NH4]+ 512.05128 171.6
[M+K]+ 532.98062 177.2
[M+H-H2O]+ 477.01472 153.3
[M+HCOO]- 539.01566 180.8
[M+CH3COO]- 553.03131 233.2
[M+Na-2H]- 514.99213 163.1
[M]+ 494.01691 161.9
[M]- 494.01801 161.9
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