CID 3055712

Brn 0937277

Structural Information

Molecular Formula
C12H14N6O4
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C12H14N6O4/c1-15-2-4-16(5-3-15)11-9(17(19)20)6-8-10(14-7-13-8)12(11)18(21)22/h6-7H,2-5H2,1H3,(H,13,14)
InChIKey
OBKDGRFLCBNJFZ-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-4,6-dinitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10767 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11495 165.7
[M+Na]+ 329.09689 170.9
[M-H]- 305.10039 167.6
[M+NH4]+ 324.14149 174.9
[M+K]+ 345.07083 158.6
[M+H-H2O]+ 289.10493 164.7
[M+HCOO]- 351.10587 182.8
[M+CH3COO]- 365.12152 191.5
[M+Na-2H]- 327.08234 174.8
[M]+ 306.10712 159.0
[M]- 306.10822 159.0
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.