CID 5282203

Pelubiprofen

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CC(C1=CC=C(C=C1)/C=C/2\CCCCC2=O)C(=O)O

InChI

InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

InChIKey

AUZUGWXLBGZUPP-GXDHUFHOSA-N

Compound name

2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 27
References: 1214
Patents: 258.12558 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.13286	159.2
[M+Na]+	281.11480	163.6
[M-H]-	257.11830	163.7
[M+NH4]+	276.15940	174.9
[M+K]+	297.08874	159.9
[M+H-H2O]+	241.12284	152.4
[M+HCOO]-	303.12378	176.4
[M+CH3COO]-	317.13943	193.6
[M+Na-2H]-	279.10025	159.1
[M]+	258.12503	154.6
[M]-	258.12613	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe