CID 3923296

Phenol, 4-((4,6-dinitro-1h-benzimidazol-5-yl)amino)-

Structural Information

Molecular Formula
C13H9N5O5
SMILES
C1=CC(=CC=C1NC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-])O
InChI
InChI=1S/C13H9N5O5/c19-8-3-1-7(2-4-8)16-12-10(17(20)21)5-9-11(15-6-14-9)13(12)18(22)23/h1-6,16,19H,(H,14,15)
InChIKey
WMEFFAMJWPJQPG-UHFFFAOYSA-N
Compound name
4-[(4,6-dinitro-1H-benzimidazol-5-yl)amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06036 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06764 161.6
[M+Na]+ 338.04958 167.3
[M-H]- 314.05308 165.4
[M+NH4]+ 333.09418 171.9
[M+K]+ 354.02352 154.6
[M+H-H2O]+ 298.05762 161.6
[M+HCOO]- 360.05856 184.6
[M+CH3COO]- 374.07421 191.9
[M+Na-2H]- 336.03503 173.0
[M]+ 315.05981 157.5
[M]- 315.06091 157.5
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

No patent data available for this compound.