CID 2760159

226931-47-1

Structural Information

Molecular Formula
C14H12O3
SMILES
COC(=O)CC(=O)C1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C14H12O3/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKey
XCZRXPQKBYZZEY-UHFFFAOYSA-N
Compound name
methyl 3-naphthalen-1-yl-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

228.07864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 148.5
[M+Na]+ 251.06786 156.1
[M-H]- 227.07136 153.1
[M+NH4]+ 246.11246 167.5
[M+K]+ 267.04180 153.6
[M+H-H2O]+ 211.07590 142.1
[M+HCOO]- 273.07684 170.4
[M+CH3COO]- 287.09249 190.4
[M+Na-2H]- 249.05331 154.3
[M]+ 228.07809 151.0
[M]- 228.07919 151.0
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

patents stripe