CID 105254

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

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CCCCOC(=O)C1=C(C=CC(=C1)CC2=CC=C(C=C2)N)N
InChI
InChI=1S/C18H22N2O2/c1-2-3-10-22-18(21)16-12-14(6-9-17(16)20)11-13-4-7-15(19)8-5-13/h4-9,12H,2-3,10-11,19-20H2,1H3
InChIKey
BBZZGMZYNGWQBB-UHFFFAOYSA-N
Compound name
butyl 2-amino-5-[(4-aminophenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16812 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 172.9
[M+Na]+ 321.15734 178.7
[M-H]- 297.16084 178.5
[M+NH4]+ 316.20194 187.1
[M+K]+ 337.13128 174.3
[M+H-H2O]+ 281.16538 164.4
[M+HCOO]- 343.16632 196.3
[M+CH3COO]- 357.18197 209.8
[M+Na-2H]- 319.14279 174.0
[M]+ 298.16757 172.5
[M]- 298.16867 172.5
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.