CID 640391

1-(bromoethynyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H4BrNO2
SMILES
C1=CC(=CC=C1C#CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H4BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H
InChIKey
OBUPEYCFDRLOFR-UHFFFAOYSA-N
Compound name
1-(2-bromoethynyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

224.94254 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.949816 143.1
[M+Na]+ 247.931758 156.4
[M-H]- 223.935264 146.7
[M+NH4]+ 242.976363 161.7
[M+K]+ 263.905698 141.0
[M+H-H2O]+ 207.939800 140.7
[M+HCOO]- 269.940741 162.9
[M+CH3COO]- 283.956391 187.6
[M+Na-2H]- 245.917206 150.7
[M]+ 224.94199142 153.6
[M]- 224.94308858 153.6
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