CID 626237

1226-23-9

Structural Information

Molecular Formula
C12H8ClN3O4
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H8ClN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKey
VHZNNEILGNYNNG-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

patents stripe