CID 139594922

Dtxsid501028684

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)O)C(=O)CO
InChI
InChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKey
FLFYKLJZDDSXEI-SNVBAGLBSA-N
Compound name
(2R)-2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

251.11575 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.3
[M+Na]+ 274.104968 161.9
[M-H]- 250.108474 158.7
[M+NH4]+ 269.149573 172.4
[M+K]+ 290.078908 161.3
[M+H-H2O]+ 234.113010 150.1
[M+HCOO]- 296.113951 176.3
[M+CH3COO]- 310.129601 197.7
[M+Na-2H]- 272.090416 155.9
[M]+ 251.11520142 157.6
[M]- 251.11629858 157.6
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

No patent data available for this compound.