CID 448993

2-anhydro-3-fluoro-quinic acid

Structural Information

Molecular Formula
C7H9FO5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O
InChI
InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
InChIKey
DGZQZSSRYAJDAX-XAHCXIQSSA-N
Compound name
(1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

192.0434 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05068 135.3
[M+Na]+ 215.03262 143.3
[M-H]- 191.03612 132.9
[M+NH4]+ 210.07722 154.3
[M+K]+ 231.00656 141.2
[M+H-H2O]+ 175.04066 131.2
[M+HCOO]- 237.04160 150.7
[M+CH3COO]- 251.05725 172.5
[M+Na-2H]- 213.01807 138.2
[M]+ 192.04285 130.5
[M]- 192.04395 130.5
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.