CID 56434

Brn 5590937

Structural Information

Molecular Formula
C13H15ClN2O4
SMILES
C1=CC(=CC=C1C(=O)CCNCC(=O)NCC(=O)O)Cl
InChI
InChI=1S/C13H15ClN2O4/c14-10-3-1-9(2-4-10)11(17)5-6-15-7-12(18)16-8-13(19)20/h1-4,15H,5-8H2,(H,16,18)(H,19,20)
InChIKey
RDNYMOQIPJYPBI-UHFFFAOYSA-N
Compound name
2-[[2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.07202 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.079296 165.4
[M+Na]+ 321.061238 170.4
[M-H]- 297.064744 167.2
[M+NH4]+ 316.105843 179.7
[M+K]+ 337.035178 166.6
[M+H-H2O]+ 281.069280 159.3
[M+HCOO]- 343.070221 183.2
[M+CH3COO]- 357.085871 203.5
[M+Na-2H]- 319.046686 166.9
[M]+ 298.07147142 167.5
[M]- 298.07256858 167.5
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.