CID 231113

144538-04-5

Structural Information

Molecular Formula
C16H16O4
SMILES
CC(C)CC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C
InChI
InChI=1S/C16H16O4/c1-9(2)8-13-14(18)11-6-4-5-7-12(11)15(19)16(13)20-10(3)17/h4-7,9H,8H2,1-3H3
InChIKey
SVQGABAJPMGSFZ-UHFFFAOYSA-N
Compound name
[3-(2-methylpropyl)-1,4-dioxonaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 158.2
[M+Na]+ 295.09408 166.8
[M-H]- 271.09758 163.1
[M+NH4]+ 290.13868 176.0
[M+K]+ 311.06802 164.4
[M+H-H2O]+ 255.10212 152.0
[M+HCOO]- 317.10306 178.3
[M+CH3COO]- 331.11871 201.8
[M+Na-2H]- 293.07953 160.1
[M]+ 272.10431 161.9
[M]- 272.10541 161.9
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

No patent data available for this compound.