CID 12078

3-nitrobenzyl chloride

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

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

InChI

InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2

InChIKey

APGGSERFJKEWFG-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 1465
Patents: 171.00871 Da
Monoisotopic Mass: 2.5
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]+	172.01599	129.0
[M+Na]+	193.99793	144.2
[M+NH4]+	189.04253	138.7
[M+K]+	209.97187	139.4
[M-H]-	170.00143	133.1
[M+Na-2H]-	191.98338	137.1
[M]+	171.00816	132.6
[M]-	171.00926	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe