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
3
Annotation Hits

27
References

1124
Patents

258.12558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 160.6
[M+Na]+ 281.11480 171.6
[M+NH4]+ 276.15940 167.6
[M+K]+ 297.08874 165.6
[M-H]- 257.11830 163.0
[M+Na-2H]- 279.10025 165.7
[M]+ 258.12503 162.5
[M]- 258.12613 162.5
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