CID 54689370

Chembl395922

Structural Information

Molecular Formula
C12H10F3NO4
SMILES
C1=CC(=CC=C1CNC(=O)/C=C(/C(=O)O)\O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO4/c13-12(14,15)8-3-1-7(2-4-8)6-16-10(18)5-9(17)11(19)20/h1-5,17H,6H2,(H,16,18)(H,19,20)/b9-5-
InChIKey
VUXQLKBKLFZTLE-UITAMQMPSA-N
Compound name
(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.05618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06346 158.8
[M+Na]+ 312.04540 164.7
[M-H]- 288.04890 155.6
[M+NH4]+ 307.09000 172.3
[M+K]+ 328.01934 161.4
[M+H-H2O]+ 272.05344 150.4
[M+HCOO]- 334.05438 174.1
[M+CH3COO]- 348.07003 196.4
[M+Na-2H]- 310.03085 159.6
[M]+ 289.05563 153.1
[M]- 289.05673 153.1
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

No patent data available for this compound.