CID 2806649

Oprea1_513097

Structural Information

Molecular Formula
C13H9N3O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C13H9N3O3S/c17-11(10-6-3-7-19-10)15-16-12(18)8-4-1-2-5-9(8)14-13(16)20/h1-7H,(H,14,20)(H,15,17)
InChIKey
PYFUSOILTNNAQY-UHFFFAOYSA-N
Compound name
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

287.03647 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.043746 160.6
[M+Na]+ 310.025688 172.5
[M-H]- 286.029194 166.8
[M+NH4]+ 305.070293 175.1
[M+K]+ 325.999628 167.4
[M+H-H2O]+ 270.033730 153.5
[M+HCOO]- 332.034671 178.7
[M+CH3COO]- 346.050321 173.2
[M+Na-2H]- 308.011136 165.3
[M]+ 287.03592142 164.6
[M]- 287.03701858 164.6
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.