CID 3673

Ibuprofen piconol

Structural Information

Molecular Formula
C19H23NO2
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
InChI
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
InChIKey
ACEWLPOYLGNNHV-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

5582
Patents

297.17288 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 172.5
[M+Na]+ 320.16210 185.6
[M+NH4]+ 315.20670 179.7
[M+K]+ 336.13604 178.6
[M-H]- 296.16560 175.8
[M+Na-2H]- 318.14755 180.2
[M]+ 297.17233 175.3
[M]- 297.17343 175.3
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