CID 33097

610-40-2

Structural Information

Molecular Formula

C₆H₃ClN₂O₄

SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H3ClN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H

InChIKey

QVQSOXMXXFZAKU-UHFFFAOYSA-N

Compound name

4-chloro-1,2-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 937
Patents: 201.97813 Da
Monoisotopic Mass: 2.2
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]+	202.98541	138.9
[M+Na]+	224.96735	146.7
[M-H]-	200.97085	142.6
[M+NH4]+	220.01195	156.5
[M+K]+	240.94129	136.5
[M+H-H2O]+	184.97539	143.5
[M+HCOO]-	246.97633	161.2
[M+CH3COO]-	260.99198	172.6
[M+Na-2H]-	222.95280	147.7
[M]+	201.97758	137.9
[M]-	201.97868	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe