CID 5702618

4-chloro-5-nitro-o-phenylenediamine

Structural Information

Molecular Formula
C6H6ClN3O2
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Cl)N)N
InChI
InChI=1S/C6H6ClN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey
LOQLMWFVXRZASN-UHFFFAOYSA-N
Compound name
4-chloro-5-nitrobenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

187.01485 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.02213 134.0
[M+Na]+ 210.00407 142.9
[M-H]- 186.00757 137.3
[M+NH4]+ 205.04867 153.0
[M+K]+ 225.97801 135.4
[M+H-H2O]+ 170.01211 134.1
[M+HCOO]- 232.01305 156.8
[M+CH3COO]- 246.02870 178.9
[M+Na-2H]- 207.98952 140.3
[M]+ 187.01430 131.3
[M]- 187.01540 131.3
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