CID 13294991

Chembl3544894

Structural Information

Molecular Formula
C12H12FNO4
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)NCC(=O)O)F
InChI
InChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)10(15)5-6-11(16)14-7-12(17)18/h1-4H,5-7H2,(H,14,16)(H,17,18)
InChIKey
DHGAHKOXEVKCKD-UHFFFAOYSA-N
Compound name
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.07504 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08232 153.8
[M+Na]+ 276.06426 159.5
[M-H]- 252.06776 154.5
[M+NH4]+ 271.10886 169.4
[M+K]+ 292.03820 157.3
[M+H-H2O]+ 236.07230 146.3
[M+HCOO]- 298.07324 174.3
[M+CH3COO]- 312.08889 194.2
[M+Na-2H]- 274.04971 155.3
[M]+ 253.07449 153.0
[M]- 253.07559 153.0
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

patents stripe