CID 597730

4-methyl-3-nitrobenzyl chloride

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

CC1=C(C=C(C=C1)CCl)[N+](=O)[O-]

InChI

InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3

InChIKey

DLTKEOYTIZIUKD-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-1-methyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 229
Patents: 185.02435 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]+	186.03163	133.4
[M+Na]+	208.01357	148.8
[M+NH4]+	203.05817	142.9
[M+K]+	223.98751	143.9
[M-H]-	184.01707	137.5
[M+Na-2H]-	205.99902	141.0
[M]+	185.02380	137.1
[M]-	185.02490	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe