CID 3238214

Ethyl 4-[(1,3-benzodioxol-5-ylmethyl)amino]benzoate

Structural Information

Molecular Formula
C17H17NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)NCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3
InChIKey
NDVOXAWNJXIRLQ-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

299.11575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.4
[M+Na]+ 322.10497 174.9
[M-H]- 298.10847 177.2
[M+NH4]+ 317.14957 183.1
[M+K]+ 338.07891 174.1
[M+H-H2O]+ 282.11301 161.1
[M+HCOO]- 344.11395 190.1
[M+CH3COO]- 358.12960 204.1
[M+Na-2H]- 320.09042 173.7
[M]+ 299.11520 172.3
[M]- 299.11630 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe