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]+ 350.268976 190.7
[M+Na]+ 372.250918 195.0
[M-H]- 348.254424 194.6
[M+NH4]+ 367.295523 204.9
[M+K]+ 388.224858 193.1
[M+H-H2O]+ 332.258960 182.5
[M+HCOO]- 394.259901 212.6
[M+CH3COO]- 408.275551 224.5
[M+Na-2H]- 370.236366 188.7
[M]+ 349.26115142 199.6
[M]- 349.26224858 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.