CID 54689293

Chembl246296

Structural Information

Molecular Formula
C12H12FNO4
SMILES
CN(CC1=CC=C(C=C1)F)C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKey
KCDKFSPQNIPVSP-POHAHGRESA-N
Compound name
(Z)-4-[(4-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

253.07504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08232 154.0
[M+Na]+ 276.06426 159.5
[M-H]- 252.06776 154.9
[M+NH4]+ 271.10886 169.6
[M+K]+ 292.03820 158.0
[M+H-H2O]+ 236.07230 146.7
[M+HCOO]- 298.07324 173.5
[M+CH3COO]- 312.08889 194.5
[M+Na-2H]- 274.04971 154.2
[M]+ 253.07449 152.5
[M]- 253.07559 152.5
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