CID 165362589

Dtxsid901348997

Structural Information

Molecular Formula
C7H3F9O2
SMILES
C(=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)\C(=O)O
InChI
InChI=1S/C7H3F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H,(H,17,18)/b2-1+
InChIKey
OYQPFWFQTWYFRR-OWOJBTEDSA-N
Compound name
(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.99893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.00621 149.0
[M+Na]+ 312.98815 157.9
[M-H]- 288.99165 137.4
[M+NH4]+ 308.03275 163.2
[M+K]+ 328.96209 154.8
[M+H-H2O]+ 272.99619 138.7
[M+HCOO]- 334.99713 155.1
[M+CH3COO]- 349.01278 197.0
[M+Na-2H]- 310.97360 152.2
[M]+ 289.99838 134.9
[M]- 289.99948 134.9
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.