CID 7004843

3235-17-4

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C[C@@H](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)/t9-/m0/s1
InChIKey
RNBMQRYMCAVZPN-VIFPVBQESA-N
Compound name
2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

280.10593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.113206 163.3
[M+Na]+ 303.095148 166.3
[M-H]- 279.098654 164.8
[M+NH4]+ 298.139753 177.0
[M+K]+ 319.069088 165.7
[M+H-H2O]+ 263.103190 155.7
[M+HCOO]- 325.104131 184.7
[M+CH3COO]- 339.119781 200.4
[M+Na-2H]- 301.080596 164.6
[M]+ 280.10538142 163.4
[M]- 280.10647858 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

literature stripe

Patent stripe

patents stripe