CID 100353

Brn 0939689

Structural Information

Molecular Formula
C13H16N6O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])N3CCN(CC3)C)[N+](=O)[O-]
InChI
InChI=1S/C13H16N6O4/c1-8-14-9-7-10(18(20)21)12(13(19(22)23)11(9)15-8)17-5-3-16(2)4-6-17/h7H,3-6H2,1-2H3,(H,14,15)
InChIKey
HPVKQZRQGRPKRG-UHFFFAOYSA-N
Compound name
2-methyl-5-(4-methylpiperazin-1-yl)-4,6-dinitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1233 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13058 171.2
[M+Na]+ 343.11252 176.8
[M-H]- 319.11602 173.3
[M+NH4]+ 338.15712 180.1
[M+K]+ 359.08646 164.3
[M+H-H2O]+ 303.12056 170.3
[M+HCOO]- 365.12150 187.9
[M+CH3COO]- 379.13715 195.5
[M+Na-2H]- 341.09797 179.1
[M]+ 320.12275 165.2
[M]- 320.12385 165.2
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.