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]+ 299.175396 172.9
[M+Na]+ 321.157338 178.7
[M-H]- 297.160844 178.5
[M+NH4]+ 316.201943 187.1
[M+K]+ 337.131278 174.3
[M+H-H2O]+ 281.165380 164.4
[M+HCOO]- 343.166321 196.3
[M+CH3COO]- 357.181971 209.8
[M+Na-2H]- 319.142786 174.0
[M]+ 298.16757142 172.5
[M]- 298.16866858 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.