CID 4605310

13160-01-5

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)NCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C18H21NO4/c1-4-23-18(20)14-6-8-15(9-7-14)19-12-13-5-10-16(21-2)17(11-13)22-3/h5-11,19H,4,12H2,1-3H3
InChIKey
IGEVJXFHBRPDLX-UHFFFAOYSA-N
Compound name
ethyl 4-[(3,4-dimethoxyphenyl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

315.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.8
[M+Na]+ 338.13628 180.2
[M-H]- 314.13978 180.5
[M+NH4]+ 333.18088 188.0
[M+K]+ 354.11022 177.8
[M+H-H2O]+ 298.14432 165.1
[M+HCOO]- 360.14526 197.8
[M+CH3COO]- 374.16091 210.1
[M+Na-2H]- 336.12173 176.8
[M]+ 315.14651 179.0
[M]- 315.14761 179.0
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