CID 4651

P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester

Structural Information

Molecular Formula
C17H28N2O2
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCCN(CC)CC
InChI
InChI=1S/C17H28N2O2/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3
InChIKey
JQMCLLAJJLVYOC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(butylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

307
Patents

292.2151 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.222376 174.6
[M+Na]+ 315.204318 177.8
[M-H]- 291.207824 178.4
[M+NH4]+ 310.248923 190.1
[M+K]+ 331.178258 176.3
[M+H-H2O]+ 275.212360 166.3
[M+HCOO]- 337.213301 198.6
[M+CH3COO]- 351.228951 213.2
[M+Na-2H]- 313.189766 176.3
[M]+ 292.21455142 178.9
[M]- 292.21564858 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe