CID 6480947

Chembl187999

Structural Information

Molecular Formula
C13H12F2O5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC(=C2)F)F)O)O
InChI
InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1
InChIKey
HUDLVPWXKFMNTQ-WZRBSPASSA-N
Compound name
(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.06528 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07256 158.6
[M+Na]+ 309.05450 167.2
[M-H]- 285.05800 158.3
[M+NH4]+ 304.09910 173.8
[M+K]+ 325.02844 163.1
[M+H-H2O]+ 269.06254 151.8
[M+HCOO]- 331.06348 172.3
[M+CH3COO]- 345.07913 191.9
[M+Na-2H]- 307.03995 159.0
[M]+ 286.06473 153.3
[M]- 286.06583 153.3
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.