CID 139594377

(e)-perfluoro-2-hept-5-eneoxyacetic acid

Structural Information

Molecular Formula
C9HF15O3
SMILES
C(=C(/C(F)(F)F)\F)(\C(C(C(C(OC(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)/F
InChI
InChI=1S/C9HF15O3/c10-1(2(11)5(14,15)16)4(12,13)7(19,20)8(21,22)9(23,24)27-6(17,18)3(25)26/h(H,25,26)/b2-1+
InChIKey
BNGVLTVGFRZQEA-OWOJBTEDSA-N
Compound name
2,2-difluoro-2-[(E)-1,1,2,2,3,3,4,4,5,6,7,7,7-tridecafluorohept-5-enoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

441.96863 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.975906 156.3
[M+Na]+ 464.957848 163.6
[M-H]- 440.961354 164.3
[M+NH4]+ 460.002453 166.6
[M+K]+ 480.931788 168.5
[M+H-H2O]+ 424.965890 149.7
[M+HCOO]- 486.966831 170.8
[M+CH3COO]- 500.982481 224.4
[M+Na-2H]- 462.943296 156.3
[M]+ 441.96808142 152.8
[M]- 441.96917858 152.8
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.