CID 3106720

3,3'-dinitrobenzidine

Structural Information

Molecular Formula
C12H10N4O4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N)[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2
InChIKey
OCEINMLGYDSKFW-UHFFFAOYSA-N
Compound name
4-(4-amino-3-nitrophenyl)-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

919
Patents

274.0702 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07748 156.3
[M+Na]+ 297.05942 161.7
[M-H]- 273.06292 162.5
[M+NH4]+ 292.10402 169.0
[M+K]+ 313.03336 150.3
[M+H-H2O]+ 257.06746 157.1
[M+HCOO]- 319.06840 182.9
[M+CH3COO]- 333.08405 192.4
[M+Na-2H]- 295.04487 163.6
[M]+ 274.06965 150.2
[M]- 274.07075 150.2
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