CID 970238

Methyl 5-bromo-2-hydroxy-3-nitrobenzoate

Structural Information

Molecular Formula
C8H6BrNO5
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)[N+](=O)[O-])O
InChI
InChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3
InChIKey
YGVJGAVKLPOPMS-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-hydroxy-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

274.94293 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.95021 147.0
[M+Na]+ 297.93215 158.3
[M-H]- 273.93565 152.7
[M+NH4]+ 292.97675 165.6
[M+K]+ 313.90609 144.4
[M+H-H2O]+ 257.94019 150.7
[M+HCOO]- 319.94113 168.6
[M+CH3COO]- 333.95678 185.9
[M+Na-2H]- 295.91760 153.9
[M]+ 274.94238 166.4
[M]- 274.94348 166.4
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