CID 129771134

Dtxsid50896379

Structural Information

Molecular Formula
C10HF11O2
SMILES
C1(=C(C(=C(C(=C1F)F)C(C(F)(F)F)(C(F)(F)F)F)F)F)C(=O)O
InChI
InChI=1S/C10HF11O2/c11-3-1(7(22)23)4(12)6(14)2(5(3)13)8(15,9(16,17)18)10(19,20)21/h(H,22,23)
InChIKey
LZSQJYLYIHNMKJ-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

361.9801 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.98738 164.2
[M+Na]+ 384.96932 176.9
[M-H]- 360.97282 154.6
[M+NH4]+ 380.01392 176.4
[M+K]+ 400.94326 171.9
[M+H-H2O]+ 344.97736 151.1
[M+HCOO]- 406.97830 169.8
[M+CH3COO]- 420.99395 213.4
[M+Na-2H]- 382.95477 162.8
[M]+ 361.97955 149.6
[M]- 361.98065 149.6
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

No patent data available for this compound.