CID 512950

[3-(3,3-dimethyloxiran-2-yl)-1,4-dioxo-2-naphthyl] acetate

Structural Information

Molecular Formula
C16H14O5
SMILES
CC(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)C3C(O3)(C)C
InChI
InChI=1S/C16H14O5/c1-8(17)20-14-11(15-16(2,3)21-15)12(18)9-6-4-5-7-10(9)13(14)19/h4-7,15H,1-3H3
InChIKey
OCJLZYRXVWUITF-UHFFFAOYSA-N
Compound name
[3-(3,3-dimethyloxiran-2-yl)-1,4-dioxonaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.08414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 162.0
[M+Na]+ 309.07336 174.2
[M-H]- 285.07686 172.1
[M+NH4]+ 304.11796 175.3
[M+K]+ 325.04730 172.6
[M+H-H2O]+ 269.08140 156.1
[M+HCOO]- 331.08234 181.8
[M+CH3COO]- 345.09799 205.0
[M+Na-2H]- 307.05881 166.7
[M]+ 286.08359 170.4
[M]- 286.08469 170.4
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

No patent data available for this compound.