CID 83736

2,4-dichloro-3-nitrotoluene

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C7H5Cl2NO2/c1-4-2-3-5(8)7(6(4)9)10(11)12/h2-3H,1H3

InChIKey

JPGMJOAPBGZPKD-UHFFFAOYSA-N

Compound name

1,3-dichloro-4-methyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 204.96973 Da
Monoisotopic Mass: 3.4
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]+	205.97701	137.2
[M+Na]+	227.95895	147.5
[M-H]-	203.96245	140.6
[M+NH4]+	223.00355	157.1
[M+K]+	243.93289	139.5
[M+H-H2O]+	187.96699	138.8
[M+HCOO]-	249.96793	153.7
[M+CH3COO]-	263.98358	178.8
[M+Na-2H]-	225.94440	143.5
[M]+	204.96918	139.5
[M]-	204.97028	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe