CID 57877

Benzoic acid, 3,5-dipropyl-4-(2-(diethylamino)ethoxy)-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCC1=CC(=CC(=C1OCCN(CC)CC)CCC)C(=O)OCC
InChI
InChI=1S/C21H35NO3/c1-6-11-17-15-19(21(23)24-10-5)16-18(12-7-2)20(17)25-14-13-22(8-3)9-4/h15-16H,6-14H2,1-5H3
InChIKey
QLKXOYVJOBOUDC-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(diethylamino)ethoxy]-3,5-dipropylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2617 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 190.7
[M+Na]+ 372.25092 195.0
[M-H]- 348.25442 194.6
[M+NH4]+ 367.29552 204.9
[M+K]+ 388.22486 193.1
[M+H-H2O]+ 332.25896 182.5
[M+HCOO]- 394.25990 212.6
[M+CH3COO]- 408.27555 224.5
[M+Na-2H]- 370.23637 188.7
[M]+ 349.26115 199.6
[M]- 349.26225 199.6
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.