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
6
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]+ 280.117976 161.6
[M+Na]+ 302.099918 166.7
[M-H]- 278.103424 163.9
[M+NH4]+ 297.144523 176.3
[M+K]+ 318.073858 166.5
[M+H-H2O]+ 262.107960 155.2
[M+HCOO]- 324.108901 180.7
[M+CH3COO]- 338.124551 203.1
[M+Na-2H]- 300.085366 159.7
[M]+ 279.11015142 163.4
[M]- 279.11124858 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

No patent data available for this compound.