CID 101874595

Dtxsid00895978

Structural Information

Molecular Formula
C12H7F17O4
SMILES
CCOC(=O)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)(O)O
InChI
InChI=1S/C12H7F17O4/c1-2-33-3(30)4(31,32)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h31-32H,2H2,1H3
InChIKey
PKFAUAHQDYFZIK-UHFFFAOYSA-N
Compound name
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2,2-dihydroxydecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

538.00726 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.01454 170.3
[M+Na]+ 560.99648 173.5
[M-H]- 536.99998 180.1
[M+NH4]+ 556.04108 179.6
[M+K]+ 576.97042 182.9
[M+H-H2O]+ 521.00452 157.6
[M+HCOO]- 583.00546 187.0
[M+CH3COO]- 597.02111 237.9
[M+Na-2H]- 558.98193 168.4
[M]+ 538.00671 169.1
[M]- 538.00781 169.1
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