CID 11495843

Chembl515531

Structural Information

Molecular Formula
C16H9Cl2N5O4S
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C(=O)NC(=S)NC3=NC(=CC(=N3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H9Cl2N5O4S/c17-12-7-13(18)20-15(19-12)22-16(28)21-14(24)11-6-5-10(27-11)8-1-3-9(4-2-8)23(25)26/h1-7H,(H2,19,20,21,22,24,28)
InChIKey
HGZUYHXMZAQXGS-UHFFFAOYSA-N
Compound name
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.97522 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.98250 196.0
[M+Na]+ 459.96444 202.1
[M-H]- 435.96794 203.9
[M+NH4]+ 455.00904 203.0
[M+K]+ 475.93838 192.9
[M+H-H2O]+ 419.97248 192.3
[M+HCOO]- 481.97342 205.0
[M+CH3COO]- 495.98907 218.5
[M+Na-2H]- 457.94989 198.3
[M]+ 436.97467 199.1
[M]- 436.97577 199.1
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.