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

literature stripe

Patent stripe

patents stripe