CID 45054304

763111-35-9

Structural Information

Molecular Formula
C12H11ClN2O2S3
SMILES
COC(=O)CSC1=NN=C(S1)SCC2=CC=CC=C2Cl
InChI
InChI=1S/C12H11ClN2O2S3/c1-17-10(16)7-19-12-15-14-11(20-12)18-6-8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKey
BWSFZJZYSKUEIR-UHFFFAOYSA-N
Compound name
methyl 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.96713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.97441 169.3
[M+Na]+ 368.95635 179.7
[M-H]- 344.95985 173.6
[M+NH4]+ 364.00095 183.8
[M+K]+ 384.93029 172.2
[M+H-H2O]+ 328.96439 163.8
[M+HCOO]- 390.96533 171.7
[M+CH3COO]- 404.98098 179.7
[M+Na-2H]- 366.94180 167.2
[M]+ 345.96658 175.8
[M]- 345.96768 175.8
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.