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]+ 292.10402 161.2
[M+Na]+ 314.08596 165.6
[M-H]- 290.08946 163.8
[M+NH4]+ 309.13056 172.0
[M+K]+ 330.05990 153.6
[M+H-H2O]+ 274.09400 160.7
[M+HCOO]- 336.09494 179.6
[M+CH3COO]- 350.11059 187.4
[M+Na-2H]- 312.07141 170.4
[M]+ 291.09619 153.9
[M]- 291.09729 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.