CID 100354

2-methyl-4,6-dinitro-5-(4-phenylpiperazin-1-yl)-1h-benzimidazole

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]+ 383.14623 186.5
[M+Na]+ 405.12817 190.1
[M-H]- 381.13167 191.1
[M+NH4]+ 400.17277 191.9
[M+K]+ 421.10211 176.1
[M+H-H2O]+ 365.13621 183.4
[M+HCOO]- 427.13715 202.3
[M+CH3COO]- 441.15280 206.4
[M+Na-2H]- 403.11362 194.1
[M]+ 382.13840 179.4
[M]- 382.13950 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.