CID 11590641

Chembl370988

Structural Information

Molecular Formula
C20H19N5O6S
SMILES
CCOC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])OCC
InChI
InChI=1S/C20H19N5O6S/c1-3-29-16-11-17(30-4-2)22-19(21-16)24-20(32)23-18(26)15-10-9-14(31-15)12-5-7-13(8-6-12)25(27)28/h5-11H,3-4H2,1-2H3,(H2,21,22,23,24,26,32)
InChIKey
YTKDABNTSJIMPW-UHFFFAOYSA-N
Compound name
N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

457.1056 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.11288 204.6
[M+Na]+ 480.09482 208.1
[M-H]- 456.09832 213.0
[M+NH4]+ 475.13942 209.2
[M+K]+ 496.06876 200.9
[M+H-H2O]+ 440.10286 198.4
[M+HCOO]- 502.10380 222.4
[M+CH3COO]- 516.11945 227.2
[M+Na-2H]- 478.08027 207.6
[M]+ 457.10505 207.9
[M]- 457.10615 207.9
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.