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

77073
Patents

228.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.122316 150.6
[M+Na]+ 251.104258 158.7
[M-H]- 227.107764 155.2
[M+NH4]+ 246.148863 170.1
[M+K]+ 267.078198 155.6
[M+H-H2O]+ 211.112300 144.2
[M+HCOO]- 273.113241 172.7
[M+CH3COO]- 287.128891 193.2
[M+Na-2H]- 249.089706 156.3
[M]+ 228.11449142 153.8
[M]- 228.11558858 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

literature stripe

Patent stripe

patents stripe