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]+ 445.16188 209.9
[M+Na]+ 467.14382 217.4
[M-H]- 443.14732 211.7
[M+NH4]+ 462.18842 215.2
[M+K]+ 483.11776 205.6
[M+H-H2O]+ 427.15186 195.4
[M+HCOO]- 489.15280 225.1
[M+CH3COO]- 503.16845 235.8
[M+Na-2H]- 465.12927 213.9
[M]+ 444.15405 206.9
[M]- 444.15515 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.