CID 532749

4-nitrophenyl 2-bromopropanoate

Structural Information

Molecular Formula

C₉H₈BrNO₄

SMILES

CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])Br

InChI

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

InChIKey

LOVOFTZGZYJDIM-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 2-bromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 272.96368 Da
Monoisotopic Mass: 2.7
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	148.9
[M+Na]+	295.95290	151.6
[M+NH4]+	290.99750	152.6
[M+K]+	311.92684	155.3
[M-H]-	271.95640	149.4
[M+Na-2H]-	293.93835	151.1
[M]+	272.96313	148.0
[M]-	272.96423	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe