CID 21106434

3-bromo-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H4BrNO3
SMILES
C1=CC(=C(C(=C1)Br)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H4BrNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H
InChIKey
DAZQBQQNIUAQAV-UHFFFAOYSA-N
Compound name
3-bromo-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

228.93745 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.94473 137.6
[M+Na]+ 251.92667 149.7
[M-H]- 227.93017 144.5
[M+NH4]+ 246.97127 158.7
[M+K]+ 267.90061 135.4
[M+H-H2O]+ 211.93471 141.8
[M+HCOO]- 273.93565 161.6
[M+CH3COO]- 287.95130 180.6
[M+Na-2H]- 249.91212 146.9
[M]+ 228.93690 156.3
[M]- 228.93800 156.3
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

patents stripe