CID 512198

Benzamide, n-[5-(2-furanyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3(4h)-yl]-4-nitro-

Structural Information

Molecular Formula
C18H12N4O5S
SMILES
CC1=NC2=C(C(=CS2)C3=CC=CO3)C(=O)N1NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O5S/c1-10-19-17-15(13(9-28-17)14-3-2-8-27-14)18(24)21(10)20-16(23)11-4-6-12(7-5-11)22(25)26/h2-9H,1H3,(H,20,23)
InChIKey
HDENLTWSGPVOOL-UHFFFAOYSA-N
Compound name
N-[5-(furan-2-yl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.05283 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06011 188.9
[M+Na]+ 419.04205 197.9
[M-H]- 395.04555 200.1
[M+NH4]+ 414.08665 199.7
[M+K]+ 435.01599 190.1
[M+H-H2O]+ 379.05009 185.3
[M+HCOO]- 441.05103 209.2
[M+CH3COO]- 455.06668 213.6
[M+Na-2H]- 417.02750 192.9
[M]+ 396.05228 193.7
[M]- 396.05338 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.