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]+ 329.18596 180.6
[M+Na]+ 351.16790 186.7
[M-H]- 327.17140 186.4
[M+NH4]+ 346.21250 193.8
[M+K]+ 367.14184 182.9
[M+H-H2O]+ 311.17594 171.8
[M+HCOO]- 373.17688 203.8
[M+CH3COO]- 387.19253 216.3
[M+Na-2H]- 349.15335 180.5
[M]+ 328.17813 182.4
[M]- 328.17923 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.