CID 305544

Medinoterb acetate

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₆

SMILES

CC1=C(C=C(C(=C1[N+](=O)[O-])OC(=O)C)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3

InChIKey

LWULXYSYLOIDQY-UHFFFAOYSA-N

Compound name

(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 489
Patents: 296.10083 Da
Monoisotopic Mass: 3.4
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]+	297.10811	171.9
[M+Na]+	319.09005	178.4
[M+NH4]+	314.13465	181.1
[M+K]+	335.06399	187.7
[M-H]-	295.09355	168.4
[M+Na-2H]-	317.07550	170.3
[M]+	296.10028	174.2
[M]-	296.10138	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe