CID 49072

67049-54-1

Structural Information

Molecular Formula
C18H19NO4
SMILES
CN(C)CC(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO4/c1-19(2)11-17(23-18(20)13-6-4-3-5-7-13)14-8-9-15-16(10-14)22-12-21-15/h3-10,17H,11-12H2,1-2H3
InChIKey
CJKXQXAXUJARNR-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 174.3
[M+Na]+ 336.120618 179.2
[M-H]- 312.124124 184.0
[M+NH4]+ 331.165223 188.6
[M+K]+ 352.094558 180.1
[M+H-H2O]+ 296.128660 166.6
[M+HCOO]- 358.129601 195.0
[M+CH3COO]- 372.145251 210.1
[M+Na-2H]- 334.106066 177.7
[M]+ 313.13085142 178.6
[M]- 313.13194858 178.6
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.