CID 547885

Methyl perfluorododecanoate

Structural Information

Molecular Formula
C13H3F23O2
SMILES
COC(=O)C(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)(F)F
InChI
InChI=1S/C13H3F23O2/c1-38-2(37)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h1H3
InChIKey
ABNZIVVYHQYSLI-UHFFFAOYSA-N
Compound name
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

39
Patents

627.97656 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.98384 186.5
[M+Na]+ 650.96578 190.9
[M-H]- 626.96928 197.8
[M+NH4]+ 646.01038 199.4
[M+K]+ 666.93972 203.5
[M+H-H2O]+ 610.97382 174.4
[M+HCOO]- 672.97476 204.3
[M+CH3COO]- 686.99041 254.4
[M+Na-2H]- 648.95123 187.6
[M]+ 627.97601 185.3
[M]- 627.97711 185.3
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

patents stripe