CID 5496026

Schembl7481851

Structural Information

Molecular Formula
C19H20N6O4S
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C19H20N6O4S/c26-17(15-6-7-16(29-15)25(27)28)21-19-23-22-18(30-19)20-14-8-10-24(11-9-14)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,20,22)(H,21,23,26)
InChIKey
BNNFOMXIKOSRBC-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

428.12668 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13396 191.9
[M+Na]+ 451.11590 194.9
[M-H]- 427.11940 202.2
[M+NH4]+ 446.16050 197.9
[M+K]+ 467.08984 187.2
[M+H-H2O]+ 411.12394 186.0
[M+HCOO]- 473.12488 208.9
[M+CH3COO]- 487.14053 219.7
[M+Na-2H]- 449.10135 194.9
[M]+ 428.12613 189.9
[M]- 428.12723 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe