CID 165053

3,5,7,8-tetrachloroperfluorooctanoic acid

Structural Information

Molecular Formula
C8HCl4F11O2
SMILES
C(=O)(C(C(C(C(C(C(C(F)(F)Cl)(F)Cl)(F)F)(F)Cl)(F)F)(F)Cl)(F)F)O
InChI
InChI=1S/C8HCl4F11O2/c9-3(15,2(13,14)1(24)25)6(18,19)4(10,16)7(20,21)5(11,17)8(12,22)23/h(H,24,25)
InChIKey
YSPJDMQUTGFRFK-UHFFFAOYSA-N
Compound name
3,5,7,8-tetrachloro-2,2,3,4,4,5,6,6,7,8,8-undecafluorooctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

477.8555 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.86278 167.8
[M+Na]+ 500.84472 177.0
[M-H]- 476.84822 155.0
[M+NH4]+ 495.88932 176.1
[M+K]+ 516.81866 170.5
[M+H-H2O]+ 460.85276 159.2
[M+HCOO]- 522.85370 151.2
[M+CH3COO]- 536.86935 225.7
[M+Na-2H]- 498.83017 171.4
[M]+ 477.85495 154.8
[M]- 477.85605 154.8
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