CID 54182

78329-91-6

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCCN(CCCC)CCCOCC1=CC=C(C=C1)C(=O)OCC
InChI
InChI=1S/C21H35NO3/c1-4-7-14-22(15-8-5-2)16-9-17-24-18-19-10-12-20(13-11-19)21(23)25-6-3/h10-13H,4-9,14-18H2,1-3H3
InChIKey
HOOWPNUGOVLMOE-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(dibutylamino)propoxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.268976 192.0
[M+Na]+ 372.250918 194.4
[M-H]- 348.254424 195.1
[M+NH4]+ 367.295523 205.5
[M+K]+ 388.224858 192.4
[M+H-H2O]+ 332.258960 183.2
[M+HCOO]- 394.259901 213.9
[M+CH3COO]- 408.275551 222.0
[M+Na-2H]- 370.236366 191.3
[M]+ 349.26115142 200.1
[M]- 349.26224858 200.1
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.