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
1
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]+ 406.99474 170.2
[M+Na]+ 428.97668 158.3
[M-H]- 404.98018 158.1
[M+NH4]+ 424.02128 160.2
[M+K]+ 444.95062 176.1
[M+H-H2O]+ 388.98472 157.5
[M+HCOO]- 450.98566 168.3
[M+CH3COO]- 465.00131 218.8
[M+Na-2H]- 426.96213 172.1
[M]+ 405.98691 149.6
[M]- 405.98801 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.