CID 3017791

67824-44-6

Structural Information

Molecular Formula
C12H7F19O2
SMILES
C(C(CO)O)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
InChI
InChI=1S/C12H7F19O2/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,32-33H,1-2H2
InChIKey
FYPAMSWJAKTIGA-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

544.0143 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.02158 172.5
[M+Na]+ 567.00352 176.0
[M-H]- 543.00702 180.3
[M+NH4]+ 562.04812 180.3
[M+K]+ 582.97746 186.2
[M+H-H2O]+ 527.01156 160.0
[M+HCOO]- 589.01250 188.2
[M+CH3COO]- 603.02815 240.3
[M+Na-2H]- 564.98897 171.1
[M]+ 544.01375 169.5
[M]- 544.01485 169.5
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