CID 21484

4-chloro-2,6-dinitroaniline

Structural Information

Molecular Formula
C6H4ClN3O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
InChIKey
CLMQUEQFVUMDPC-UHFFFAOYSA-N
Compound name
4-chloro-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

47
Patents

216.98903 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.99631 141.4
[M+Na]+ 239.97825 149.0
[M-H]- 215.98175 144.7
[M+NH4]+ 235.02285 158.0
[M+K]+ 255.95219 138.4
[M+H-H2O]+ 199.98629 145.8
[M+HCOO]- 261.98723 164.0
[M+CH3COO]- 276.00288 177.3
[M+Na-2H]- 237.96370 149.2
[M]+ 216.98848 139.0
[M]- 216.98958 139.0
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