CID 54184

Benzoic acid, p-((2-diethylaminoethoxy)methyl)-, 3-(dibutylamino)propyl ester

Structural Information

Molecular Formula
C25H44N2O3
SMILES
CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)COCCN(CC)CC
InChI
InChI=1S/C25H44N2O3/c1-5-9-16-27(17-10-6-2)18-11-20-30-25(28)24-14-12-23(13-15-24)22-29-21-19-26(7-3)8-4/h12-15H,5-11,16-22H2,1-4H3
InChIKey
ONNHJLYIPVEWMV-UHFFFAOYSA-N
Compound name
3-(dibutylamino)propyl 4-[2-(diethylamino)ethoxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.3352 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.34248 214.4
[M+Na]+ 443.32442 214.2
[M-H]- 419.32792 217.9
[M+NH4]+ 438.36902 225.1
[M+K]+ 459.29836 212.7
[M+H-H2O]+ 403.33246 204.1
[M+HCOO]- 465.33340 236.3
[M+CH3COO]- 479.34905 242.1
[M+Na-2H]- 441.30987 211.1
[M]+ 420.33465 224.3
[M]- 420.33575 224.3
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.