CID 11814

2-chloro-1,3-dinitrobenzene

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

1
References

586
Patents

201.97813 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe