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]+ 265.11828 160.0
[M+Na]+ 287.10022 163.2
[M-H]- 263.10372 161.4
[M+NH4]+ 282.14482 174.4
[M+K]+ 303.07416 161.4
[M+H-H2O]+ 247.10826 152.4
[M+HCOO]- 309.10920 182.2
[M+CH3COO]- 323.12485 198.6
[M+Na-2H]- 285.08567 162.5
[M]+ 264.11045 159.4
[M]- 264.11155 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.