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
7
Annotation Hits

519
References

75914
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 150.8
[M+Na]+ 251.10426 165.2
[M+NH4]+ 246.14886 159.9
[M+K]+ 267.07820 157.2
[M-H]- 227.10776 154.0
[M+Na-2H]- 249.08971 157.9
[M]+ 228.11449 153.9
[M]- 228.11559 153.9
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

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