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: 35
Patents: 274.94293 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.95021	149.4
[M+Na]+	297.93215	152.2
[M+NH4]+	292.97675	152.4
[M+K]+	313.90609	156.4
[M-H]-	273.93565	149.3
[M+Na-2H]-	295.91760	150.7
[M]+	274.94238	148.3
[M]-	274.94348	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe