CID 3062282

4-chloro-alpha-((2-hydroxyethyl)amino)-gamma-oxobenzenebutanoic acid

Structural Information

Molecular Formula
C12H14ClNO4
SMILES
C1=CC(=CC=C1C(=O)CC(C(=O)O)NCCO)Cl
InChI
InChI=1S/C12H14ClNO4/c13-9-3-1-8(2-4-9)11(16)7-10(12(17)18)14-5-6-15/h1-4,10,14-15H,5-7H2,(H,17,18)
InChIKey
JEVJYXLTQXIKBR-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06113 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06841 158.4
[M+Na]+ 294.05035 167.6
[M+NH4]+ 289.09495 163.8
[M+K]+ 310.02429 163.6
[M-H]- 270.05385 157.7
[M+Na-2H]- 292.03580 161.5
[M]+ 271.06058 159.3
[M]- 271.06168 159.3
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.