CID 13456436

Dtxsid901022038

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)CC(=O)O
InChI
InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
ZBHHMKQJXLOKMU-UHFFFAOYSA-N
Compound name
3-[N-(1-carboxyethyl)-2,6-dimethylanilino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11798 162.7
[M+Na]+ 302.09992 170.5
[M+NH4]+ 297.14452 166.8
[M+K]+ 318.07386 169.0
[M-H]- 278.10342 161.2
[M+Na-2H]- 300.08537 164.4
[M]+ 279.11015 162.8
[M]- 279.11125 162.8
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.