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]+ 266.10231 157.5
[M+Na]+ 288.08425 164.1
[M-H]- 264.08775 161.3
[M+NH4]+ 283.12885 173.8
[M+K]+ 304.05819 163.8
[M+H-H2O]+ 248.09229 150.7
[M+HCOO]- 310.09323 180.5
[M+CH3COO]- 324.10888 199.1
[M+Na-2H]- 286.06970 159.0
[M]+ 265.09448 161.8
[M]- 265.09558 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.