CID 127633

Ibuprofen diethylaminoethyl ester

Structural Information

Molecular Formula
C19H31NO2
SMILES
CCN(CC)CCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C19H31NO2/c1-6-20(7-2)12-13-22-19(21)16(5)18-10-8-17(9-11-18)14-15(3)4/h8-11,15-16H,6-7,12-14H2,1-5H3
InChIKey
LMNZWAJFILAFEC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

101
Patents

305.23547 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.24275 178.2
[M+Na]+ 328.22469 187.5
[M+NH4]+ 323.26929 184.7
[M+K]+ 344.19863 181.6
[M-H]- 304.22819 179.9
[M+Na-2H]- 326.21014 182.0
[M]+ 305.23492 179.8
[M]- 305.23602 179.8
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