CID 56841

94997-12-3

Structural Information

Molecular Formula
C18H21NO3
SMILES
CCOC1=CC=C(C=C1)C(=O)OCCNCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO3/c1-2-21-17-10-8-16(9-11-17)18(20)22-13-12-19-14-15-6-4-3-5-7-15/h3-11,19H,2,12-14H2,1H3
InChIKey
KYFAVEQUCDEQCO-UHFFFAOYSA-N
Compound name
2-(benzylamino)ethyl 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.1
[M+Na]+ 322.14135 175.8
[M-H]- 298.14485 177.0
[M+NH4]+ 317.18595 185.5
[M+K]+ 338.11529 172.6
[M+H-H2O]+ 282.14939 162.3
[M+HCOO]- 344.15033 195.0
[M+CH3COO]- 358.16598 205.5
[M+Na-2H]- 320.12680 175.4
[M]+ 299.15158 174.1
[M]- 299.15268 174.1
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.