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 170.8
[M+Na]+ 343.11252 183.7
[M+NH4]+ 338.15712 176.0
[M+K]+ 359.08646 185.9
[M-H]- 319.11602 174.1
[M+Na-2H]- 341.09797 174.3
[M]+ 320.12275 173.0
[M]- 320.12385 173.0
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.