CID 133052755

Dtxsid20891593

Structural Information

Molecular Formula
C15H21NO4
SMILES
CC1=C(C(=CC=C1)C)OCC(C)NC(=O)CCC(=O)O
InChI
InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKey
VLGUKBMOYDQZNE-UHFFFAOYSA-N
Compound name
4-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.14706 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.154336 165.9
[M+Na]+ 302.136278 170.8
[M-H]- 278.139784 167.8
[M+NH4]+ 297.180883 180.9
[M+K]+ 318.110218 169.2
[M+H-H2O]+ 262.144320 159.1
[M+HCOO]- 324.145261 186.2
[M+CH3COO]- 338.160911 202.6
[M+Na-2H]- 300.121726 165.6
[M]+ 279.14651142 168.5
[M]- 279.14760858 168.5
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.