CID 6476392

(z)-2-hydroxy-4,6-dioxo-6-[2-(trifluoromethyl)phenyl]hex-2-enoic acid

Structural Information

Molecular Formula
C13H9F3O5
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)/C=C(/C(=O)O)\O)C(F)(F)F
InChI
InChI=1S/C13H9F3O5/c14-13(15,16)9-4-2-1-3-8(9)10(18)5-7(17)6-11(19)12(20)21/h1-4,6,19H,5H2,(H,20,21)/b11-6-
InChIKey
ISTIVMCGBCYABN-WDZFZDKYSA-N
Compound name
(Z)-2-hydroxy-4,6-dioxo-6-[2-(trifluoromethyl)phenyl]hex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

302.04022 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04750 159.5
[M+Na]+ 325.02944 165.7
[M-H]- 301.03294 156.3
[M+NH4]+ 320.07404 172.5
[M+K]+ 341.00338 162.8
[M+H-H2O]+ 285.03748 151.4
[M+HCOO]- 347.03842 172.9
[M+CH3COO]- 361.05407 197.1
[M+Na-2H]- 323.01489 158.5
[M]+ 302.03967 155.1
[M]- 302.04077 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.