CID 13670212

96804-38-5

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CN(C)N(CCC(=O)OC)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18N2O3/c1-14(2)15(10-9-12(16)18-3)13(17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
ALVSZHYLILXMJL-UHFFFAOYSA-N
Compound name
methyl 3-[benzoyl(dimethylamino)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.13174 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 158.5
[M+Na]+ 273.120958 162.8
[M-H]- 249.124464 164.4
[M+NH4]+ 268.165563 176.0
[M+K]+ 289.094898 164.1
[M+H-H2O]+ 233.129000 150.7
[M+HCOO]- 295.129941 183.9
[M+CH3COO]- 309.145591 204.9
[M+Na-2H]- 271.106406 161.2
[M]+ 250.13119142 162.4
[M]- 250.13228858 162.4
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

patents stripe