CID 238587

2-bromo-1-tert-butyl-4-nitrobenzene

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C10H12BrNO2/c1-10(2,3)8-5-4-7(12(13)14)6-9(8)11/h4-6H,1-3H3

InChIKey

VIXSTSCFPDRETO-UHFFFAOYSA-N

Compound name

2-bromo-1-tert-butyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 221
Patents: 257.00513 Da
Monoisotopic Mass: 4.1
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]+	258.01241	150.5
[M+Na]+	279.99435	161.9
[M-H]-	255.99785	157.4
[M+NH4]+	275.03895	171.0
[M+K]+	295.96829	147.4
[M+H-H2O]+	240.00239	155.1
[M+HCOO]-	302.00333	171.8
[M+CH3COO]-	316.01898	187.8
[M+Na-2H]-	277.97980	159.2
[M]+	257.00458	169.1
[M]-	257.00568	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe