CID 2886664

2-[(4-cyano-3-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n,n-diethylacetamide

Structural Information

Molecular Formula
C16H24N4O2S3
SMILES
CCN(CC)C(=O)CSC1=C(C(=NS1)SCC(=O)N(CC)CC)C#N
InChI
InChI=1S/C16H24N4O2S3/c1-5-19(6-2)13(21)10-23-15-12(9-17)16(25-18-15)24-11-14(22)20(7-3)8-4/h5-8,10-11H2,1-4H3
InChIKey
RHRZTICEILFXLC-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

400.10614 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11342 198.9
[M+Na]+ 423.09536 204.9
[M-H]- 399.09886 202.5
[M+NH4]+ 418.13996 210.4
[M+K]+ 439.06930 202.1
[M+H-H2O]+ 383.10340 184.4
[M+HCOO]- 445.10434 201.8
[M+CH3COO]- 459.11999 236.2
[M+Na-2H]- 421.08081 193.6
[M]+ 400.10559 200.6
[M]- 400.10669 200.6
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.