CID 17776

Dinoseb acetate

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₆

SMILES

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

InChI

InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3

InChIKey

RDJTWDKSYLLHRW-UHFFFAOYSA-N

Compound name

(2-butan-2-yl-4,6-dinitrophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2188
Patents: 282.08517 Da
Monoisotopic Mass: 3.1
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]+	283.09245	162.4
[M+Na]+	305.07439	168.0
[M-H]-	281.07789	166.2
[M+NH4]+	300.11899	179.1
[M+K]+	321.04833	159.3
[M+H-H2O]+	265.08243	164.9
[M+HCOO]-	327.08337	189.3
[M+CH3COO]-	341.09902	191.1
[M+Na-2H]-	303.05984	166.9
[M]+	282.08462	162.3
[M]-	282.08572	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe