CID 100667

4-nitrophenyl bromoacetate

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CBr
InChI
InChI=1S/C8H6BrNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
HVNXGOPARVAZNX-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

178
Patents

258.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 146.2
[M+Na]+ 281.93725 149.3
[M+NH4]+ 276.98185 150.0
[M+K]+ 297.91119 152.4
[M-H]- 257.94075 146.9
[M+Na-2H]- 279.92270 148.8
[M]+ 258.94748 145.4
[M]- 258.94858 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe