CID 27757

3'-chloro-2,4-dinitrodiphenylamine

Structural Information

Molecular Formula
C12H8ClN3O4
SMILES
C1=CC(=CC(=C1)Cl)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8ClN3O4/c13-8-2-1-3-9(6-8)14-11-5-4-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKey
YLMKHXBXDKWQSO-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.02032 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.02760 163.4
[M+Na]+ 316.00954 168.9
[M-H]- 292.01304 169.5
[M+NH4]+ 311.05414 176.5
[M+K]+ 331.98348 156.9
[M+H-H2O]+ 276.01758 165.3
[M+HCOO]- 338.01852 185.7
[M+CH3COO]- 352.03417 191.8
[M+Na-2H]- 313.99499 171.5
[M]+ 293.01977 161.7
[M]- 293.02087 161.7
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

No patent data available for this compound.