CID 100350

72766-19-9

Structural Information

Molecular Formula
C13H15N5O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])N3CCCCC3)[N+](=O)[O-]
InChI
InChI=1S/C13H15N5O4/c1-8-14-9-7-10(17(19)20)12(16-5-3-2-4-6-16)13(18(21)22)11(9)15-8/h7H,2-6H2,1H3,(H,14,15)
InChIKey
IGCKSSGGIKBOHB-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitro-5-piperidin-1-yl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11968 166.6
[M+Na]+ 328.10162 171.4
[M-H]- 304.10512 169.4
[M+NH4]+ 323.14622 177.1
[M+K]+ 344.07556 159.1
[M+H-H2O]+ 288.10966 166.2
[M+HCOO]- 350.11060 184.6
[M+CH3COO]- 364.12625 191.5
[M+Na-2H]- 326.08707 174.7
[M]+ 305.11185 159.9
[M]- 305.11295 159.9
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.