CID 3987090

4,6-dinitro-n-phenyl-1h-benzimidazol-5-amine

Structural Information

Molecular Formula
C13H9N5O4
SMILES
C1=CC=C(C=C1)NC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N5O4/c19-17(20)10-6-9-11(15-7-14-9)13(18(21)22)12(10)16-8-4-2-1-3-5-8/h1-7,16H,(H,14,15)
InChIKey
MXQSPQMJXLYOHZ-UHFFFAOYSA-N
Compound name
4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.06546 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07274 159.4
[M+Na]+ 322.05468 165.1
[M-H]- 298.05818 164.1
[M+NH4]+ 317.09928 170.9
[M+K]+ 338.02862 152.5
[M+H-H2O]+ 282.06272 159.1
[M+HCOO]- 344.06366 183.8
[M+CH3COO]- 358.07931 191.2
[M+Na-2H]- 320.04013 171.4
[M]+ 299.06491 155.4
[M]- 299.06601 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe