CID 3040165

51734-48-6

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCCN(CCCC)CC(COCCC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C21H35NO3/c1-4-7-14-22(15-8-5-2)17-20(18-24-16-6-3)25-21(23)19-12-10-9-11-13-19/h9-13,20H,4-8,14-18H2,1-3H3
InChIKey
RVVVTZLWWIKIAK-UHFFFAOYSA-N
Compound name
[1-(dibutylamino)-3-propoxypropan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2617 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 193.1
[M+Na]+ 372.25092 194.2
[M-H]- 348.25442 195.8
[M+NH4]+ 367.29552 206.1
[M+K]+ 388.22486 192.7
[M+H-H2O]+ 332.25896 184.1
[M+HCOO]- 394.25990 213.9
[M+CH3COO]- 408.27555 221.7
[M+Na-2H]- 370.23637 191.8
[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.