CID 15956645

Chembl200565

Structural Information

Molecular Formula
C19H17N5O5S
SMILES
CCOC1=NC(=NC(=C1)C)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H17N5O5S/c1-3-28-16-10-11(2)20-18(21-16)23-19(30)22-17(25)15-9-8-14(29-15)12-4-6-13(7-5-12)24(26)27/h4-10H,3H2,1-2H3,(H2,20,21,22,23,25,30)
InChIKey
DOPPCIJSZDLDRV-UHFFFAOYSA-N
Compound name
N-[(4-ethoxy-6-methylpyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

427.09503 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10231 197.9
[M+Na]+ 450.08425 202.4
[M-H]- 426.08775 206.5
[M+NH4]+ 445.12885 203.9
[M+K]+ 466.05819 194.6
[M+H-H2O]+ 410.09229 192.1
[M+HCOO]- 472.09323 215.9
[M+CH3COO]- 486.10888 222.1
[M+Na-2H]- 448.06970 200.9
[M]+ 427.09448 199.7
[M]- 427.09558 199.7
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.