CID 100359

1h-benzimidazole, 4,6-dinitro-5-(1-piperidinyl)-

Structural Information

Molecular Formula
C12H13N5O4
SMILES
C1CCN(CC1)C2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C12H13N5O4/c18-16(19)9-6-8-10(14-7-13-8)12(17(20)21)11(9)15-4-2-1-3-5-15/h6-7H,1-5H2,(H,13,14)
InChIKey
XEWWSPAPMXFROU-UHFFFAOYSA-N
Compound name
4,6-dinitro-5-piperidin-1-yl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.09674 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.104016 161.2
[M+Na]+ 314.085958 165.6
[M-H]- 290.089464 163.8
[M+NH4]+ 309.130563 172.0
[M+K]+ 330.059898 153.6
[M+H-H2O]+ 274.094000 160.7
[M+HCOO]- 336.094941 179.6
[M+CH3COO]- 350.110591 187.4
[M+Na-2H]- 312.071406 170.4
[M]+ 291.09619142 153.9
[M]- 291.09728858 153.9
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.