CID 105253

Einecs 266-084-8

Structural Information

Molecular Formula
C16H18N2O2
SMILES
CCOC(=O)C1=C(C=CC(=C1)CC2=CC=C(C=C2)N)N
InChI
InChI=1S/C16H18N2O2/c1-2-20-16(19)14-10-12(5-8-15(14)18)9-11-3-6-13(17)7-4-11/h3-8,10H,2,9,17-18H2,1H3
InChIKey
DPCSKJGUTXCIHE-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-[(4-aminophenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.13684 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14412 163.8
[M+Na]+ 293.12606 170.6
[M-H]- 269.12956 169.9
[M+NH4]+ 288.17066 179.2
[M+K]+ 309.10000 166.6
[M+H-H2O]+ 253.13410 155.8
[M+HCOO]- 315.13504 187.9
[M+CH3COO]- 329.15069 203.8
[M+Na-2H]- 291.11151 166.0
[M]+ 270.13629 162.8
[M]- 270.13739 162.8
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

patents stripe