CID 15956648

Chembl199890

Structural Information

Molecular Formula
C17H18N4O5S
SMILES
CC(C)(C)NC(=O)NC(=S)NC(=O)C1=CC=C(O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O5S/c1-17(2,3)20-15(23)19-16(27)18-14(22)13-9-8-12(26-13)10-4-6-11(7-5-10)21(24)25/h4-9H,1-3H3,(H3,18,19,20,22,23,27)
InChIKey
PFZLTABXPPRJDR-UHFFFAOYSA-N
Compound name
N-(tert-butylcarbamoylcarbamothioyl)-5-(4-nitrophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

390.0998 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10708 190.2
[M+Na]+ 413.08902 192.4
[M-H]- 389.09252 197.3
[M+NH4]+ 408.13362 200.1
[M+K]+ 429.06296 186.4
[M+H-H2O]+ 373.09706 186.6
[M+HCOO]- 435.09800 208.5
[M+CH3COO]- 449.11365 215.3
[M+Na-2H]- 411.07447 193.7
[M]+ 390.09925 189.4
[M]- 390.10035 189.4
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.