CID 3299999

116477-68-0

Structural Information

Molecular Formula
C21H16N6O4
SMILES
CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC3=NC4=CC=CC=C4N3C=C2C#N
InChI
InChI=1S/C21H16N6O4/c1-12(2)31-18-8-7-14(27(29)30)9-15(18)20(28)24-19-13(10-22)11-26-17-6-4-3-5-16(17)23-21(26)25-19/h3-9,11-12H,1-2H3,(H,23,24,25,28)
InChIKey
ZSJAMKKWJPYYJE-UHFFFAOYSA-N
Compound name
N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-5-nitro-2-propan-2-yloxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1233 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13058 202.7
[M+Na]+ 439.11252 210.8
[M-H]- 415.11602 205.1
[M+NH4]+ 434.15712 209.0
[M+K]+ 455.08646 199.9
[M+H-H2O]+ 399.12056 188.9
[M+HCOO]- 461.12150 217.7
[M+CH3COO]- 475.13715 231.3
[M+Na-2H]- 437.09797 206.7
[M]+ 416.12275 198.8
[M]- 416.12385 198.8
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.