CID 640391

Benzene, 1-(bromoethynyl)-4-nitro-

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

16
Patents

224.94254 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.94982 143.1
[M+Na]+ 247.93176 156.4
[M-H]- 223.93526 146.7
[M+NH4]+ 242.97636 161.7
[M+K]+ 263.90570 141.0
[M+H-H2O]+ 207.93980 140.7
[M+HCOO]- 269.94074 162.9
[M+CH3COO]- 283.95639 187.6
[M+Na-2H]- 245.91721 150.7
[M]+ 224.94199 153.6
[M]- 224.94309 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