CID 3853255

5-bromo-2-nitrovanillin

Structural Information

Molecular Formula
C8H6BrNO5
SMILES
COC1=C(C(=CC(=C1O)Br)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO5/c1-15-8-6(10(13)14)4(3-11)2-5(9)7(8)12/h2-3,12H,1H3
InChIKey
XAZNBZJAJJLBJC-UHFFFAOYSA-N
Compound name
5-bromo-4-hydroxy-3-methoxy-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

274.94293 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.95021 146.3
[M+Na]+ 297.93215 158.5
[M-H]- 273.93565 152.1
[M+NH4]+ 292.97675 165.1
[M+K]+ 313.90609 144.2
[M+H-H2O]+ 257.94019 150.0
[M+HCOO]- 319.94113 168.7
[M+CH3COO]- 333.95678 187.0
[M+Na-2H]- 295.91760 153.7
[M]+ 274.94238 166.6
[M]- 274.94348 166.6
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