CID 974147

680988-25-4

Structural Information

Molecular Formula
C13H14N2O3S3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)OC
InChI
InChI=1S/C13H14N2O3S3/c1-17-10-5-3-9(4-6-10)7-19-12-14-15-13(21-12)20-8-11(16)18-2/h3-6H,7-8H2,1-2H3
InChIKey
OQTHMICKAYPLST-UHFFFAOYSA-N
Compound name
methyl 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

342.01666 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.02394 171.6
[M+Na]+ 365.00588 182.0
[M+NH4]+ 360.05048 178.9
[M+K]+ 380.97982 172.5
[M-H]- 341.00938 173.8
[M+Na-2H]- 362.99133 175.5
[M]+ 342.01611 175.0
[M]- 342.01721 175.0
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.