CID 9543396

3-fluoro-cis,cis-muconate

Structural Information

Molecular Formula
C6H5FO4
SMILES
C(=C\C(=O)O)\C(=C/C(=O)O)\F
InChI
InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+
InChIKey
OZSAECPLLVFZIE-BXTBVDPRSA-N
Compound name
(2E,4Z)-3-fluorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

160.01718 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02446 129.0
[M+Na]+ 183.00640 136.0
[M-H]- 159.00990 125.3
[M+NH4]+ 178.05100 148.0
[M+K]+ 198.98034 134.3
[M+H-H2O]+ 143.01444 124.0
[M+HCOO]- 205.01538 147.5
[M+CH3COO]- 219.03103 170.3
[M+Na-2H]- 180.99185 130.8
[M]+ 160.01663 126.1
[M]- 160.01773 126.1
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

patents stripe