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 172.0
[M+Na]+ 365.00588 181.3
[M-H]- 341.00938 175.7
[M+NH4]+ 360.05048 185.6
[M+K]+ 380.97982 175.0
[M+H-H2O]+ 325.01392 165.3
[M+HCOO]- 387.01486 178.7
[M+CH3COO]- 401.03051 205.1
[M+Na-2H]- 362.99133 170.0
[M]+ 342.01611 178.5
[M]- 342.01721 178.5
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.