CID 20502764

3-hydroxy-nabumetone

Structural Information

Molecular Formula
C15H16O3
SMILES
CC(=O)C(CC1=CC2=C(C=C1)C=C(C=C2)OC)O
InChI
InChI=1S/C15H16O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9,15,17H,8H2,1-2H3
InChIKey
PQTCWVBCWVAYKX-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

244.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 154.3
[M+Na]+ 267.09916 167.3
[M+NH4]+ 262.14376 162.4
[M+K]+ 283.07310 161.0
[M-H]- 243.10266 156.2
[M+Na-2H]- 265.08461 160.0
[M]+ 244.10939 156.7
[M]- 244.11049 156.7
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