CID 81430302

Methyl 3-bromo-2-chloro-5-nitrobenzoate

Structural Information

Molecular Formula

C₈H₅BrClNO₄

SMILES

COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])Br)Cl

InChI

InChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,1H3

InChIKey

JDEKOPWVTXSIIN-UHFFFAOYSA-N

Compound name

methyl 3-bromo-2-chloro-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 292.90906 Da
Monoisotopic Mass: 2.9
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]+	293.91634	151.2
[M+Na]+	315.89828	155.7
[M+NH4]+	310.94288	155.3
[M+K]+	331.87222	158.3
[M-H]-	291.90178	152.0
[M+Na-2H]-	313.88373	153.5
[M]+	292.90851	151.0
[M]-	292.90961	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe