CID 12721027

2-bromo-4-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
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

No literature data available for this compound.

Patent stripe

patents stripe