CID 6480943

Chembl362505

Structural Information

Molecular Formula
C13H13FO5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC=C2)F)O)O
InChI
InChI=1S/C13H13FO5/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKey
AHQLCPFPDWHLFD-WZRBSPASSA-N
Compound name
(1R,4R,5R)-3-(3-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.0747 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08198 156.3
[M+Na]+ 291.06392 163.9
[M-H]- 267.06742 157.1
[M+NH4]+ 286.10852 172.1
[M+K]+ 307.03786 160.2
[M+H-H2O]+ 251.07196 150.3
[M+HCOO]- 313.07290 171.2
[M+CH3COO]- 327.08855 187.8
[M+Na-2H]- 289.04937 158.0
[M]+ 268.07415 151.8
[M]- 268.07525 151.8
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.