CID 50999161

98799-27-0

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

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

InChI

InChI=1S/C8H8BrNO2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,5H2,1H3

InChIKey

VAKLDLBPYFVTTA-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-1-methyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 228.97385 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]+	229.98113	141.9
[M+Na]+	251.96307	146.5
[M+NH4]+	247.00767	147.2
[M+K]+	267.93701	148.2
[M-H]-	227.96657	144.0
[M+Na-2H]-	249.94852	145.6
[M]+	228.97330	142.0
[M]-	228.97440	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe