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]+ 299.07930 165.4
[M+Na]+ 321.06124 170.4
[M-H]- 297.06474 167.2
[M+NH4]+ 316.10584 179.7
[M+K]+ 337.03518 166.6
[M+H-H2O]+ 281.06928 159.3
[M+HCOO]- 343.07022 183.2
[M+CH3COO]- 357.08587 203.5
[M+Na-2H]- 319.04669 166.9
[M]+ 298.07147 167.5
[M]- 298.07257 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.