CID 3055713

Brn 0945299

Structural Information

Molecular Formula
C17H16N6O4
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3[N+](=O)[O-])N=CN4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O4/c24-22(25)14-10-13-15(19-11-18-13)17(23(26)27)16(14)21-8-6-20(7-9-21)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,19)
InChIKey
XNMITCFTXVECOW-UHFFFAOYSA-N
Compound name
4,6-dinitro-5-(4-phenylpiperazin-1-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1233 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13058 181.3
[M+Na]+ 391.11252 195.7
[M+NH4]+ 386.15712 186.9
[M+K]+ 407.08646 196.4
[M-H]- 367.11602 187.1
[M+Na-2H]- 389.09797 188.1
[M]+ 368.12275 184.6
[M]- 368.12385 184.6
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.