CID 54182

Brn 3391194

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]+ 350.26898 192.0
[M+Na]+ 372.25092 194.4
[M-H]- 348.25442 195.1
[M+NH4]+ 367.29552 205.5
[M+K]+ 388.22486 192.4
[M+H-H2O]+ 332.25896 183.2
[M+HCOO]- 394.25990 213.9
[M+CH3COO]- 408.27555 222.0
[M+Na-2H]- 370.23637 191.3
[M]+ 349.26115 200.1
[M]- 349.26225 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.