CID 15956647

Chembl369955

Structural Information

Molecular Formula
C17H18ClN3O3S
SMILES
CC(C)(C)NC(=O)NC(=S)NC(=O)C1=CC=C(O1)C2=CC=CC=C2Cl
InChI
InChI=1S/C17H18ClN3O3S/c1-17(2,3)21-15(23)20-16(25)19-14(22)13-9-8-12(24-13)10-6-4-5-7-11(10)18/h4-9H,1-3H3,(H3,19,20,21,22,23,25)
InChIKey
HVEUDUFPEBNFMT-UHFFFAOYSA-N
Compound name
N-(tert-butylcarbamoylcarbamothioyl)-5-(2-chlorophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

379.07574 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08302 192.9
[M+Na]+ 402.06496 198.5
[M-H]- 378.06846 200.7
[M+NH4]+ 397.10956 205.8
[M+K]+ 418.03890 194.5
[M+H-H2O]+ 362.07300 186.5
[M+HCOO]- 424.07394 206.1
[M+CH3COO]- 438.08959 218.6
[M+Na-2H]- 400.05041 192.5
[M]+ 379.07519 196.8
[M]- 379.07629 196.8
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.