CID 15405272

(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid

Structural Information

Molecular Formula
C11H7F13O4
SMILES
C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
InChI
InChI=1S/C11H7F13O4/c12-6(13,2-1-3(4(25)26)5(27)28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2H2,(H,25,26)(H,27,28)
InChIKey
AYPSLICMPFXLQI-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.01367 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.02095 160.7
[M+Na]+ 473.00289 166.4
[M-H]- 449.00639 168.4
[M+NH4]+ 468.04749 169.6
[M+K]+ 488.97683 171.5
[M+H-H2O]+ 433.01093 152.7
[M+HCOO]- 495.01187 173.3
[M+CH3COO]- 509.02752 224.5
[M+Na-2H]- 470.98834 158.6
[M]+ 450.01312 157.7
[M]- 450.01422 157.7
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