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]+ 279.13393 164.4
[M+Na]+ 301.11587 169.1
[M-H]- 277.11937 166.4
[M+NH4]+ 296.16047 179.0
[M+K]+ 317.08981 167.2
[M+H-H2O]+ 261.12391 157.2
[M+HCOO]- 323.12485 186.2
[M+CH3COO]- 337.14050 203.5
[M+Na-2H]- 299.10132 164.9
[M]+ 278.12610 164.9
[M]- 278.12720 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.