CID 1272956

2-((5-(benzylthio)-1,3,4-thiadiazol-2-yl)thio)-1-(3,4-dimethoxyphenyl)ethanone

Structural Information

Molecular Formula
C19H18N2O3S3
SMILES
COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3)OC
InChI
InChI=1S/C19H18N2O3S3/c1-23-16-9-8-14(10-17(16)24-2)15(22)12-26-19-21-20-18(27-19)25-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKey
YOJWUGWAUHPVNB-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.04794 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05522 188.1
[M+Na]+ 441.03716 200.6
[M+NH4]+ 436.08176 195.6
[M+K]+ 457.01110 189.7
[M-H]- 417.04066 192.9
[M+Na-2H]- 439.02261 194.9
[M]+ 418.04739 192.7
[M]- 418.04849 192.7
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.