CID 389266

Nsc685019

Structural Information

Molecular Formula

C₁₄H₁₄O₆

SMILES

CC(C)OC1=C(C(=O)C1=O)C2=C(C(=O)C2=O)OC(C)C

InChI

InChI=1S/C14H14O6/c1-5(2)19-13-7(9(15)11(13)17)8-10(16)12(18)14(8)20-6(3)4/h5-6H,1-4H3

InChIKey

DWRQWMINOCNLCA-UHFFFAOYSA-N

Compound name

3-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.07904 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.086316	151.1
[M+Na]+	301.068258	158.5
[M-H]-	277.071764	158.5
[M+NH4]+	296.112863	154.5
[M+K]+	317.042198	163.7
[M+H-H2O]+	261.076300	135.2
[M+HCOO]-	323.077241	172.0
[M+CH3COO]-	337.092891	213.7
[M+Na-2H]-	299.053706	150.4
[M]+	278.07849142	176.2
[M]-	278.07958858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.