CID 10444482

1-(3-bromopropyl)-4-nitrobenzene

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

C1=CC(=CC=C1CCCBr)[N+](=O)[O-]

InChI

InChI=1S/C9H10BrNO2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h3-6H,1-2,7H2

InChIKey

QQUGTTJYNYXZSW-UHFFFAOYSA-N

Compound name

1-(3-bromopropyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
Patents: 242.98949 Da
Monoisotopic Mass: 3.6
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]+	243.996766	146.8
[M+Na]+	265.978708	157.1
[M-H]-	241.982214	153.0
[M+NH4]+	261.023313	167.3
[M+K]+	281.952648	142.6
[M+H-H2O]+	225.986750	150.7
[M+HCOO]-	287.987691	169.9
[M+CH3COO]-	302.003341	184.4
[M+Na-2H]-	263.964156	155.5
[M]+	242.98894142	165.3
[M]-	242.99003858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe