CID 265873

57620-99-2

Structural Information

Molecular Formula
C17H16O4
SMILES
CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C)C
InChI
InChI=1S/C17H16O4/c1-10(2)8-9-14-15(19)12-6-4-5-7-13(12)16(20)17(14)21-11(3)18/h4-8H,9H2,1-3H3
InChIKey
HSWNEIKWRXLNCH-UHFFFAOYSA-N
Compound name
[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

284.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 161.5
[M+Na]+ 307.09408 170.0
[M-H]- 283.09758 166.3
[M+NH4]+ 302.13868 178.8
[M+K]+ 323.06802 166.7
[M+H-H2O]+ 267.10212 155.2
[M+HCOO]- 329.10306 181.4
[M+CH3COO]- 343.11871 203.3
[M+Na-2H]- 305.07953 162.9
[M]+ 284.10431 164.8
[M]- 284.10541 164.8
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

No patent data available for this compound.