CID 66011

4-nitrobenzyl bromide

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
C1=CC(=CC=C1CBr)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey
VOLRSQPSJGXRNJ-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

8607
Patents

214.95819 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96547 137.1
[M+Na]+ 237.94741 148.2
[M-H]- 213.95091 143.7
[M+NH4]+ 232.99201 158.6
[M+K]+ 253.92135 134.2
[M+H-H2O]+ 197.95545 141.4
[M+HCOO]- 259.95639 160.8
[M+CH3COO]- 273.97204 178.7
[M+Na-2H]- 235.93286 146.9
[M]+ 214.95764 154.9
[M]- 214.95874 154.9
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

patents stripe