CID 11783764

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid

Structural Information

Molecular Formula
C8H3F13O2
SMILES
C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23)
InChIKey
LRWIIEJPCFNNCZ-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

89
Patents

377.99255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.999826 166.8
[M+Na]+ 400.981768 175.6
[M-H]- 376.985274 151.6
[M+NH4]+ 396.026373 153.1
[M+K]+ 416.955708 172.7
[M+H-H2O]+ 360.989810 153.9
[M+HCOO]- 422.990751 165.4
[M+CH3COO]- 437.006401 214.6
[M+Na-2H]- 398.967216 169.5
[M]+ 377.99200142 146.4
[M]- 377.99309858 146.4
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