CID 23724763

5-fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate

Structural Information

Molecular Formula
C7H7FO4
SMILES
C1=CC(=C[C@]([C@@H]1O)(C(=O)O)O)F
InChI
InChI=1S/C7H7FO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m1/s1
InChIKey
SFLUOXSDNSKORB-VDTYLAMSSA-N
Compound name
(1S,6R)-3-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.03284 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.04012 130.8
[M+Na]+ 197.02206 139.5
[M-H]- 173.02556 129.9
[M+NH4]+ 192.06666 151.1
[M+K]+ 212.99600 137.4
[M+H-H2O]+ 157.03010 126.4
[M+HCOO]- 219.03104 149.1
[M+CH3COO]- 233.04669 170.8
[M+Na-2H]- 195.00751 135.7
[M]+ 174.03229 127.4
[M]- 174.03339 127.4
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.