CID 139596232

Dtxsid301028602

Structural Information

Molecular Formula
C12H13NO5
SMILES
CC1=C(C(=CC=C1)C)N(CC(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C12H13NO5/c1-7-4-3-5-8(2)10(7)13(6-9(14)15)11(16)12(17)18/h3-5H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKey
NIHIWXSBMGLAAJ-UHFFFAOYSA-N
Compound name
2-[N-(carboxymethyl)-2,6-dimethylanilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

251.07938 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 153.0
[M+Na]+ 274.06860 159.2
[M-H]- 250.07210 155.6
[M+NH4]+ 269.11320 168.9
[M+K]+ 290.04254 158.9
[M+H-H2O]+ 234.07664 146.8
[M+HCOO]- 296.07758 173.8
[M+CH3COO]- 310.09323 195.4
[M+Na-2H]- 272.05405 153.3
[M]+ 251.07883 154.5
[M]- 251.07993 154.5
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.