CID 3695849

477332-78-8

Structural Information

Molecular Formula
C19H17N3O3S3
SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(S3)SCC4=CC=CC=C4
InChI
InChI=1S/C19H17N3O3S3/c23-17(20-14-6-7-15-16(10-14)25-9-8-24-15)12-27-19-22-21-18(28-19)26-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,23)
InChIKey
BEZAPFUZTGZZFX-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0432 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.05048 189.8
[M+Na]+ 454.03242 197.8
[M-H]- 430.03592 197.4
[M+NH4]+ 449.07702 197.8
[M+K]+ 470.00636 192.2
[M+H-H2O]+ 414.04046 183.5
[M+HCOO]- 476.04140 194.3
[M+CH3COO]- 490.05705 198.1
[M+Na-2H]- 452.01787 192.2
[M]+ 431.04265 192.8
[M]- 431.04375 192.8
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.