CID 135465476

Chembl198028

Structural Information

Molecular Formula
C17H13N5O5S
SMILES
CC1=CC(=O)NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O5S/c1-9-8-14(23)19-16(18-9)21-17(28)20-15(24)13-7-6-12(27-13)10-2-4-11(5-3-10)22(25)26/h2-8H,1H3,(H3,18,19,20,21,23,24,28)
InChIKey
JHIRQFRARONYDB-UHFFFAOYSA-N
Compound name
N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

399.06375 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07103 188.4
[M+Na]+ 422.05297 193.6
[M-H]- 398.05647 196.0
[M+NH4]+ 417.09757 194.8
[M+K]+ 438.02691 184.8
[M+H-H2O]+ 382.06101 183.3
[M+HCOO]- 444.06195 205.7
[M+CH3COO]- 458.07760 213.2
[M+Na-2H]- 420.03842 191.9
[M]+ 399.06320 187.2
[M]- 399.06430 187.2
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.