CID 2535004

851175-85-4

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCN(CC)C(=O)C1=C(NC(=S)C(=C1C2=CC=CO2)C#N)C
InChI
InChI=1S/C16H17N3O2S/c1-4-19(5-2)16(20)13-10(3)18-15(22)11(9-17)14(13)12-7-6-8-21-12/h6-8H,4-5H2,1-3H3,(H,18,22)
InChIKey
QHUNUQMWHATEHZ-UHFFFAOYSA-N
Compound name
5-cyano-N,N-diethyl-4-(furan-2-yl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.10416 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 179.8
[M+Na]+ 338.09338 190.4
[M-H]- 314.09688 185.5
[M+NH4]+ 333.13798 192.7
[M+K]+ 354.06732 186.4
[M+H-H2O]+ 298.10142 165.5
[M+HCOO]- 360.10236 193.2
[M+CH3COO]- 374.11801 218.0
[M+Na-2H]- 336.07883 177.2
[M]+ 315.10361 178.8
[M]- 315.10471 178.8
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.