CID 591618

1-(2-bromoethyl)-3-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCBr
InChI
InChI=1S/C8H8BrNO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5H2
InChIKey
JZBRVWQGWOLPAT-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

228.97385 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 142.4
[M+Na]+ 251.96307 146.6
[M+NH4]+ 247.00767 147.6
[M+K]+ 267.93701 148.1
[M-H]- 227.96657 144.4
[M+Na-2H]- 249.94852 146.2
[M]+ 228.97330 142.3
[M]- 228.97440 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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