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]+ 316.111436 179.8
[M+Na]+ 338.093378 190.4
[M-H]- 314.096884 185.5
[M+NH4]+ 333.137983 192.7
[M+K]+ 354.067318 186.4
[M+H-H2O]+ 298.101420 165.5
[M+HCOO]- 360.102361 193.2
[M+CH3COO]- 374.118011 218.0
[M+Na-2H]- 336.078826 177.2
[M]+ 315.10361142 178.8
[M]- 315.10470858 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.