CID 102958

Einecs 221-791-0

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CC(C(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H16N2O5/c1-9(12(18)14-7-11(16)17)15-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,15,19)(H,16,17)
InChIKey
RNBMQRYMCAVZPN-UHFFFAOYSA-N
Compound name
2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

280.10593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 163.3
[M+Na]+ 303.09515 166.3
[M-H]- 279.09865 164.8
[M+NH4]+ 298.13975 177.0
[M+K]+ 319.06909 165.7
[M+H-H2O]+ 263.10319 155.7
[M+HCOO]- 325.10413 184.7
[M+CH3COO]- 339.11978 200.4
[M+Na-2H]- 301.08060 164.6
[M]+ 280.10538 163.4
[M]- 280.10648 163.4
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

patents stripe