CID 15740598

Methyl 2-(4-bromo-2-nitrophenyl)acetate

Structural Information

Molecular Formula

C₉H₈BrNO₄

SMILES

COC(=O)CC1=C(C=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3

InChIKey

KHXUTOLCCFWPDH-UHFFFAOYSA-N

Compound name

methyl 2-(4-bromo-2-nitrophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
Patents: 272.96368 Da
Monoisotopic Mass: 2.2
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]+	273.97096	150.3
[M+Na]+	295.95290	153.5
[M+NH4]+	290.99750	154.0
[M+K]+	311.92684	156.6
[M-H]-	271.95640	151.0
[M+Na-2H]-	293.93835	152.5
[M]+	272.96313	149.6
[M]-	272.96423	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe