CID 15956644

Chembl382069

Structural Information

Molecular Formula
C18H15N5O6S
SMILES
COC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C18H15N5O6S/c1-27-14-9-15(28-2)20-17(19-14)22-18(30)21-16(24)13-8-7-12(29-13)10-3-5-11(6-4-10)23(25)26/h3-9H,1-2H3,(H2,19,20,21,22,24,30)
InChIKey
NAKNLHCKZXSNDW-UHFFFAOYSA-N
Compound name
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.0743 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08158 195.9
[M+Na]+ 452.06352 200.3
[M-H]- 428.06702 204.6
[M+NH4]+ 447.10812 201.6
[M+K]+ 468.03746 193.5
[M+H-H2O]+ 412.07156 190.0
[M+HCOO]- 474.07250 214.3
[M+CH3COO]- 488.08815 221.4
[M+Na-2H]- 450.04897 199.8
[M]+ 429.07375 198.6
[M]- 429.07485 198.6
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.