CID 9543398

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

Structural Information

Molecular Formula
C7H7FO4
SMILES
C1=C[C@@]([C@H](C(=C1)F)O)(C(=O)O)O
InChI
InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1
InChIKey
QDUOLNJDJPSHJC-CAHLUQPWSA-N
Compound name
(1R,6R)-5-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

patents stripe