CID 71818

Menbutone

Structural Information

Molecular Formula
C15H14O4
SMILES
COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O
InChI
InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)
InChIKey
FHGJSJFIQNQBCK-UHFFFAOYSA-N
Compound name
4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

279
Patents

258.0892 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 156.0
[M+Na]+ 281.07842 163.3
[M-H]- 257.08192 159.2
[M+NH4]+ 276.12302 173.0
[M+K]+ 297.05236 160.5
[M+H-H2O]+ 241.08646 149.5
[M+HCOO]- 303.08740 176.1
[M+CH3COO]- 317.10305 194.9
[M+Na-2H]- 279.06387 160.0
[M]+ 258.08865 158.8
[M]- 258.08975 158.8
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