CID 1596061

499103-68-3

Structural Information

Molecular Formula
C20H19N3O4S3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C20H19N3O4S3/c1-25-15-5-2-13(3-6-15)11-28-19-22-23-20(30-19)29-12-18(24)21-14-4-7-16-17(10-14)27-9-8-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,24)
InChIKey
FVCZGNYHYLYCQD-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.05377 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06105 197.7
[M+Na]+ 484.04299 205.2
[M-H]- 460.04649 205.3
[M+NH4]+ 479.08759 204.4
[M+K]+ 500.01693 200.1
[M+H-H2O]+ 444.05103 191.2
[M+HCOO]- 506.05197 201.8
[M+CH3COO]- 520.06762 205.4
[M+Na-2H]- 482.02844 199.5
[M]+ 461.05322 202.5
[M]- 461.05432 202.5
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.