CID 20111611

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanal

Structural Information

Molecular Formula
C12H3F21O
SMILES
C(C=O)C(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)(F)F)(F)F
InChI
InChI=1S/C12H3F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2
InChIKey
DFKYJTGKLKVXAB-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

561.98486 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.99214 174.4
[M+Na]+ 584.97408 179.4
[M-H]- 560.97758 182.9
[M+NH4]+ 580.01868 185.1
[M+K]+ 600.94802 190.3
[M+H-H2O]+ 544.98212 162.5
[M+HCOO]- 606.98306 194.8
[M+CH3COO]- 620.99871 246.8
[M+Na-2H]- 582.95953 175.2
[M]+ 561.98431 173.3
[M]- 561.98541 173.3
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

No patent data available for this compound.