CID 15533907

Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester

Structural Information

Molecular Formula
C13H11F13O4
SMILES
COC(=O)C(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC
InChI
InChI=1S/C13H11F13O4/c1-29-6(27)5(7(28)30-2)3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,3-4H2,1-2H3
InChIKey
LVYNMXGZSWLMOD-UHFFFAOYSA-N
Compound name
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

478.04498 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.05226 172.2
[M+Na]+ 501.03420 179.6
[M-H]- 477.03770 180.3
[M+NH4]+ 496.07880 185.2
[M+K]+ 517.00814 185.1
[M+H-H2O]+ 461.04224 166.1
[M+HCOO]- 523.04318 187.2
[M+CH3COO]- 537.05883 233.1
[M+Na-2H]- 499.01965 170.4
[M]+ 478.04443 171.3
[M]- 478.04553 171.3
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.