CID 5015799

N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-5-nitro-2-(pentyloxy)benzamide

Structural Information

Molecular Formula
C23H20N6O4
SMILES
CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC3=NC4=CC=CC=C4N3C=C2C#N
InChI
InChI=1S/C23H20N6O4/c1-2-3-6-11-33-20-10-9-16(29(31)32)12-17(20)22(30)26-21-15(13-24)14-28-19-8-5-4-7-18(19)25-23(28)27-21/h4-5,7-10,12,14H,2-3,6,11H2,1H3,(H,25,26,27,30)
InChIKey
HRQDOZKTSDJKCI-UHFFFAOYSA-N
Compound name
N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-5-nitro-2-pentoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1546 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.161876 209.9
[M+Na]+ 467.143818 217.4
[M-H]- 443.147324 211.7
[M+NH4]+ 462.188423 215.2
[M+K]+ 483.117758 205.6
[M+H-H2O]+ 427.151860 195.4
[M+HCOO]- 489.152801 225.1
[M+CH3COO]- 503.168451 235.8
[M+Na-2H]- 465.129266 213.9
[M]+ 444.15405142 206.9
[M]- 444.15514858 206.9
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.