CID 139597521

Trihydrogen-substituted perfluorooctanoic acid

Structural Information

Molecular Formula
C8H4F12O2
SMILES
C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H4F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h2H,1H2,(H,21,22)
InChIKey
VRDYFGAPTXONQX-UHFFFAOYSA-N
Compound name
3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.00195 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00923 162.4
[M+Na]+ 382.99117 170.8
[M-H]- 358.99467 147.8
[M+NH4]+ 378.03577 153.4
[M+K]+ 398.96511 168.1
[M+H-H2O]+ 342.99921 150.0
[M+HCOO]- 405.00015 163.0
[M+CH3COO]- 419.01580 211.8
[M+Na-2H]- 380.97662 163.5
[M]+ 360.00140 143.7
[M]- 360.00250 143.7
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

No patent data available for this compound.