CID 6

1-chloro-2,4-dinitrobenzene

Structural Information

Molecular Formula
C6H3ClN2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N
Compound name
1-chloro-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

3381
References

15783
Patents

201.97813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.