CID 126339

71850-77-6

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄

SMILES

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

InChI

InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3

InChIKey

AOJWKPQIUREKNP-UHFFFAOYSA-N

Compound name

1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 252.11101 Da
Monoisotopic Mass: 4.0
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]+	253.118286	156.1
[M+Na]+	275.100228	163.7
[M-H]-	251.103734	160.7
[M+NH4]+	270.144833	172.2
[M+K]+	291.074168	154.1
[M+H-H2O]+	235.108270	159.8
[M+HCOO]-	297.109211	179.6
[M+CH3COO]-	311.124861	188.2
[M+Na-2H]-	273.085676	163.5
[M]+	252.11046142	155.4
[M]-	252.11155858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe