CID 54730623

Chembl247125

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

253.07504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08232 154.0
[M+Na]+ 276.06426 160.2
[M-H]- 252.06776 153.7
[M+NH4]+ 271.10886 169.2
[M+K]+ 292.03820 157.3
[M+H-H2O]+ 236.07230 147.1
[M+HCOO]- 298.07324 173.0
[M+CH3COO]- 312.08889 192.5
[M+Na-2H]- 274.04971 154.2
[M]+ 253.07449 151.6
[M]- 253.07559 151.6
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