CID 81149

4,5-dichloro-2-nitroaniline

Structural Information

Molecular Formula
C6H4Cl2N2O2
SMILES
C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])N
InChI
InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey
FSGTULQLEVAYRS-UHFFFAOYSA-N
Compound name
4,5-dichloro-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

478
Patents

205.96498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.972256 137.6
[M+Na]+ 228.954198 147.4
[M-H]- 204.957704 140.5
[M+NH4]+ 223.998803 156.8
[M+K]+ 244.928138 139.1
[M+H-H2O]+ 188.962240 139.0
[M+HCOO]- 250.963181 154.8
[M+CH3COO]- 264.978831 179.6
[M+Na-2H]- 226.939646 143.6
[M]+ 205.96443142 137.8
[M]- 205.96552858 137.8
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