CID 3076459

Butanoic acid, 4-((2-((2,6-dimethylphenyl)amino)-2-oxoethyl)amino)-4-oxo-

Structural Information

Molecular Formula
C14H18N2O4
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CNC(=O)CCC(=O)O
InChI
InChI=1S/C14H18N2O4/c1-9-4-3-5-10(2)14(9)16-12(18)8-15-11(17)6-7-13(19)20/h3-5H,6-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKey
ZHXJTQUJLICXAK-UHFFFAOYSA-N
Compound name
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.12665 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 164.4
[M+Na]+ 301.115868 169.1
[M-H]- 277.119374 166.4
[M+NH4]+ 296.160473 179.0
[M+K]+ 317.089808 167.2
[M+H-H2O]+ 261.123910 157.2
[M+HCOO]- 323.124851 186.2
[M+CH3COO]- 337.140501 203.5
[M+Na-2H]- 299.101316 164.9
[M]+ 278.12610142 164.9
[M]- 278.12719858 164.9
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.