CID 105256

Benzoic acid, 2-amino-5-((4-amino-3-methoxyphenyl)methyl)-, ethyl ester

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CCOC(=O)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)OC)N
InChI
InChI=1S/C17H20N2O3/c1-3-22-17(20)13-9-11(4-6-14(13)18)8-12-5-7-15(19)16(10-12)21-2/h4-7,9-10H,3,8,18-19H2,1-2H3
InChIKey
XOXDJJHGWFPFGE-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-[(4-amino-3-methoxyphenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1474 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.154676 171.5
[M+Na]+ 323.136618 178.6
[M-H]- 299.140124 177.8
[M+NH4]+ 318.181223 185.9
[M+K]+ 339.110558 175.2
[M+H-H2O]+ 283.144660 163.2
[M+HCOO]- 345.145601 195.4
[M+CH3COO]- 359.161251 210.3
[M+Na-2H]- 321.122066 172.5
[M]+ 300.14685142 172.7
[M]- 300.14794858 172.7
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.