CID 90005

1-tert-butyl-3-nitrobenzene

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3

InChIKey

ZKRDQLBHUZNPGZ-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 338
Patents: 179.09464 Da
Monoisotopic Mass: 3.7
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]+	180.101916	137.3
[M+Na]+	202.083858	144.9
[M-H]-	178.087364	141.6
[M+NH4]+	197.128463	157.2
[M+K]+	218.057798	139.5
[M+H-H2O]+	162.091900	137.0
[M+HCOO]-	224.092841	161.4
[M+CH3COO]-	238.108491	176.4
[M+Na-2H]-	200.069306	146.2
[M]+	179.09409142	136.5
[M]-	179.09518858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe