CID 137966024

Ethyl 2-amino-5-(2-ethoxy-2-oxoethyl)benzoate hydrochloride

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCOC(=O)CC1=CC(=C(C=C1)N)C(=O)OCC
InChI
InChI=1S/C13H17NO4/c1-3-17-12(15)8-9-5-6-11(14)10(7-9)13(16)18-4-2/h5-7H,3-4,8,14H2,1-2H3
InChIKey
RACFQGDGCBUOOT-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-(2-ethoxy-2-oxoethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.9
[M+Na]+ 274.104968 163.5
[M-H]- 250.108474 160.1
[M+NH4]+ 269.149573 173.7
[M+K]+ 290.078908 162.3
[M+H-H2O]+ 234.113010 150.1
[M+HCOO]- 296.113951 179.8
[M+CH3COO]- 310.129601 196.9
[M+Na-2H]- 272.090416 158.3
[M]+ 251.11520142 160.2
[M]- 251.11629858 160.2
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.