CID 105257

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

Structural Information

Molecular Formula
C19H24N2O3
SMILES
CCCCOC(=O)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)OC)N
InChI
InChI=1S/C19H24N2O3/c1-3-4-9-24-19(22)15-11-13(5-7-16(15)20)10-14-6-8-17(21)18(12-14)23-2/h5-8,11-12H,3-4,9-10,20-21H2,1-2H3
InChIKey
MOEPMBLEZKAXNQ-UHFFFAOYSA-N
Compound name
butyl 2-amino-5-[(4-amino-3-methoxyphenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.17868 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.185956 180.6
[M+Na]+ 351.167898 186.7
[M-H]- 327.171404 186.4
[M+NH4]+ 346.212503 193.8
[M+K]+ 367.141838 182.9
[M+H-H2O]+ 311.175940 171.8
[M+HCOO]- 373.176881 203.8
[M+CH3COO]- 387.192531 216.3
[M+Na-2H]- 349.153346 180.5
[M]+ 328.17813142 182.4
[M]- 328.17922858 182.4
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

No patent data available for this compound.