CID 94917

4-nitrophenyl chloroacetate

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCl

InChI

InChI=1S/C8H6ClNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2

InChIKey

DYFFUJNIXCDLOR-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 48
Patents: 214.99854 Da
Monoisotopic Mass: 2.1
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]+	216.00582	138.6
[M+Na]+	237.98776	152.3
[M+NH4]+	233.03236	146.6
[M+K]+	253.96170	149.1
[M-H]-	213.99126	141.1
[M+Na-2H]-	235.97321	145.0
[M]+	214.99799	141.4
[M]-	214.99909	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe