CID 54689374

Chembl392879

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 154.6
[M+Na]+ 276.06426 159.6
[M-H]- 252.06776 154.0
[M+NH4]+ 271.10886 169.4
[M+K]+ 292.03820 157.3
[M+H-H2O]+ 236.07230 147.5
[M+HCOO]- 298.07324 172.6
[M+CH3COO]- 312.08889 192.2
[M+Na-2H]- 274.04971 154.2
[M]+ 253.07449 151.2
[M]- 253.07559 151.2
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.