CID 56433

Brn 5579510

Structural Information

Molecular Formula
C13H16N2O4
SMILES
C1=CC=C(C=C1)C(=O)CCNCC(=O)NCC(=O)O
InChI
InChI=1S/C13H16N2O4/c16-11(10-4-2-1-3-5-10)6-7-14-8-12(17)15-9-13(18)19/h1-5,14H,6-9H2,(H,15,17)(H,18,19)
InChIKey
RWURFBKYNISIKQ-UHFFFAOYSA-N
Compound name
2-[[2-[(3-oxo-3-phenylpropyl)amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.111 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 160.0
[M+Na]+ 287.100218 163.2
[M-H]- 263.103724 161.4
[M+NH4]+ 282.144823 174.4
[M+K]+ 303.074158 161.4
[M+H-H2O]+ 247.108260 152.4
[M+HCOO]- 309.109201 182.2
[M+CH3COO]- 323.124851 198.6
[M+Na-2H]- 285.085666 162.5
[M]+ 264.11045142 159.4
[M]- 264.11154858 159.4
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.