CID 4409

Nabumetone

Structural Information

Molecular Formula
C15H16O2
SMILES
CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC
InChI
InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
InChIKey
BLXXJMDCKKHMKV-UHFFFAOYSA-N
Compound name
4-(6-methoxynaphthalen-2-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

519
References

76533
Patents

228.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12232 150.6
[M+Na]+ 251.10426 158.7
[M-H]- 227.10776 155.2
[M+NH4]+ 246.14886 170.1
[M+K]+ 267.07820 155.6
[M+H-H2O]+ 211.11230 144.2
[M+HCOO]- 273.11324 172.7
[M+CH3COO]- 287.12889 193.2
[M+Na-2H]- 249.08971 156.3
[M]+ 228.11449 153.8
[M]- 228.11559 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.