CID 5463948

25567-68-4

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

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

InChI

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

InChIKey

BVJSGOYEEDZAGW-UHFFFAOYSA-N

Compound name

[chloro(nitro)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 867
Patents: 171.00871 Da
Monoisotopic Mass: 2.4
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]+	172.015986	131.4
[M+Na]+	193.997928	138.7
[M-H]-	170.001434	134.8
[M+NH4]+	189.042533	151.5
[M+K]+	209.971868	132.3
[M+H-H2O]+	154.005970	131.5
[M+HCOO]-	216.006911	152.2
[M+CH3COO]-	230.022561	171.4
[M+Na-2H]-	191.983376	139.3
[M]+	171.00816142	130.9
[M]-	171.00925858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe