CID 165362413

Dtxsid701347250

Structural Information

Molecular Formula
C9H3F13O3
SMILES
C(C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C9H3F13O3/c10-4(11,2(23)1-3(24)25)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1H2,(H,24,25)
InChIKey
KNPNAEUHRZMNJN-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

405.98746 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.994736 170.2
[M+Na]+ 428.976678 158.3
[M-H]- 404.980184 158.1
[M+NH4]+ 424.021283 160.2
[M+K]+ 444.950618 176.1
[M+H-H2O]+ 388.984720 157.5
[M+HCOO]- 450.985661 168.3
[M+CH3COO]- 465.001311 218.8
[M+Na-2H]- 426.962126 172.1
[M]+ 405.98691142 149.6
[M]- 405.98800858 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.