CID 9579416

5-(2-furyl)-2-methyl-3-[(e)-(4-nitrophenyl)methyleneamino]thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C18H12N4O4S
SMILES
CC1=NC2=C(C(=CS2)C3=CC=CO3)C(=O)N1/N=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O4S/c1-11-20-17-16(14(10-27-17)15-3-2-8-26-15)18(23)21(11)19-9-12-4-6-13(7-5-12)22(24)25/h2-10H,1H3/b19-9+
InChIKey
ZELMBXWHYORUAE-DJKKODMXSA-N
Compound name
5-(furan-2-yl)-2-methyl-3-[(E)-(4-nitrophenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.05792 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06520 187.4
[M+Na]+ 403.04714 197.8
[M-H]- 379.05064 199.9
[M+NH4]+ 398.09174 199.9
[M+K]+ 419.02108 189.5
[M+H-H2O]+ 363.05518 183.5
[M+HCOO]- 425.05612 210.1
[M+CH3COO]- 439.07177 213.1
[M+Na-2H]- 401.03259 192.0
[M]+ 380.05737 193.2
[M]- 380.05847 193.2
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.