CID 76666

Dinoterb acetate

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₆

SMILES

CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C

InChI

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

InChIKey

BMJYKXALMDAIEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1264
Patents: 282.08517 Da
Monoisotopic Mass: 3.0
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	160.9
[M+Na]+	305.07439	167.3
[M-H]-	281.07789	165.2
[M+NH4]+	300.11899	178.7
[M+K]+	321.04833	158.6
[M+H-H2O]+	265.08243	164.1
[M+HCOO]-	327.08337	192.1
[M+CH3COO]-	341.09902	189.8
[M+Na-2H]-	303.05984	168.5
[M]+	282.08462	160.9
[M]-	282.08572	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe