CID 2782573

203201-14-3

Structural Information

Molecular Formula
C12H5F17O2
SMILES
CC(=O)CC(=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/C12H5F17O2/c1-3(30)2-4(31)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/h2H2,1H3
InChIKey
LOPUACNVJXKLKA-UHFFFAOYSA-N
Compound name
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

504.0018 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.00908 171.1
[M+Na]+ 526.99102 177.9
[M-H]- 502.99452 180.3
[M+NH4]+ 522.03562 183.4
[M+K]+ 542.96496 186.4
[M+H-H2O]+ 486.99906 161.9
[M+HCOO]- 549.00000 188.5
[M+CH3COO]- 563.01565 238.6
[M+Na-2H]- 524.97647 171.1
[M]+ 504.00125 170.1
[M]- 504.00235 170.1
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