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
4
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 161.6
[M+Na]+ 302.09992 166.7
[M-H]- 278.10342 163.9
[M+NH4]+ 297.14452 176.3
[M+K]+ 318.07386 166.5
[M+H-H2O]+ 262.10796 155.2
[M+HCOO]- 324.10890 180.7
[M+CH3COO]- 338.12455 203.1
[M+Na-2H]- 300.08537 159.7
[M]+ 279.11015 163.4
[M]- 279.11125 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.