CID 1272941

476484-11-4

Structural Information

Molecular Formula
C19H21N3OS3
SMILES
CCN(CC)C(=O)CSC1=NN=C(S1)SCC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H21N3OS3/c1-3-22(4-2)17(23)13-25-19-21-20-18(26-19)24-12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,3-4,12-13H2,1-2H3
InChIKey
BNWXICCBUHCOKF-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0847 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09198 188.5
[M+Na]+ 426.07392 197.5
[M-H]- 402.07742 193.8
[M+NH4]+ 421.11852 201.2
[M+K]+ 442.04786 189.7
[M+H-H2O]+ 386.08196 181.2
[M+HCOO]- 448.08290 195.5
[M+CH3COO]- 462.09855 197.6
[M+Na-2H]- 424.05937 188.7
[M]+ 403.08415 195.5
[M]- 403.08525 195.5
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

No patent data available for this compound.