CID 19052

2-chloro-4,6-dinitroaniline

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

627
Patents

216.98903 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.99631 142.0
[M+Na]+ 239.97825 155.7
[M+NH4]+ 235.02285 149.6
[M+K]+ 255.95219 155.3
[M-H]- 215.98175 146.4
[M+Na-2H]- 237.96370 147.2
[M]+ 216.98848 145.1
[M]- 216.98958 145.1
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