CID 100354

72766-24-6

Structural Information

Molecular Formula
C18H18N6O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O4/c1-12-19-14-11-15(23(25)26)17(18(24(27)28)16(14)20-12)22-9-7-21(8-10-22)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKey
NLRFOKSZBNXTLK-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitro-5-(4-phenylpiperazin-1-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.13895 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.146226 186.5
[M+Na]+ 405.128168 190.1
[M-H]- 381.131674 191.1
[M+NH4]+ 400.172773 191.9
[M+K]+ 421.102108 176.1
[M+H-H2O]+ 365.136210 183.4
[M+HCOO]- 427.137151 202.3
[M+CH3COO]- 441.152801 206.4
[M+Na-2H]- 403.113616 194.1
[M]+ 382.13840142 179.4
[M]- 382.13949858 179.4
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.