CID 720161

Oprea1_516026

Structural Information

Molecular Formula
C13H15NO5
SMILES
CCC(=O)NC1=C(C=CC(=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C13H15NO5/c1-4-11(15)14-10-7-8(12(16)18-2)5-6-9(10)13(17)19-3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKey
GPRMLEQARAQNLJ-UHFFFAOYSA-N
Compound name
dimethyl 2-(propanoylamino)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.09503 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.102306 157.5
[M+Na]+ 288.084248 164.1
[M-H]- 264.087754 161.3
[M+NH4]+ 283.128853 173.8
[M+K]+ 304.058188 163.8
[M+H-H2O]+ 248.092290 150.7
[M+HCOO]- 310.093231 180.5
[M+CH3COO]- 324.108881 199.1
[M+Na-2H]- 286.069696 159.0
[M]+ 265.09448142 161.8
[M]- 265.09557858 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.