CID 5069095

N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methoxy-5-nitrobenzamide

Structural Information

Molecular Formula
C19H12N6O4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC3=NC4=CC=CC=C4N3C=C2C#N
InChI
InChI=1S/C19H12N6O4/c1-29-16-7-6-12(25(27)28)8-13(16)18(26)22-17-11(9-20)10-24-15-5-3-2-4-14(15)21-19(24)23-17/h2-8,10H,1H3,(H,21,22,23,26)
InChIKey
DNVOUTWKNAUUKG-UHFFFAOYSA-N
Compound name
N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methoxy-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.092 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09928 194.3
[M+Na]+ 411.08122 203.6
[M-H]- 387.08472 196.9
[M+NH4]+ 406.12582 201.8
[M+K]+ 427.05516 192.5
[M+H-H2O]+ 371.08926 180.6
[M+HCOO]- 433.09020 210.8
[M+CH3COO]- 447.10585 225.5
[M+Na-2H]- 409.06667 200.2
[M]+ 388.09145 190.4
[M]- 388.09255 190.4
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.