CID 209623

20064-42-0

Structural Information

Molecular Formula
C9H7ClN2O2S3
SMILES
CSC1=NSC(=N1)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H7ClN2O2S3/c1-15-8-11-9(16-12-8)17(13,14)7-4-2-6(10)3-5-7/h2-5H,1H3
InChIKey
ZVBQZRNBUYFLPA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.93582 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.943096 162.8
[M+Na]+ 328.925038 175.2
[M-H]- 304.928544 167.7
[M+NH4]+ 323.969643 178.8
[M+K]+ 344.898978 167.6
[M+H-H2O]+ 288.933080 157.9
[M+HCOO]- 350.934021 165.7
[M+CH3COO]- 364.949671 174.2
[M+Na-2H]- 326.910486 163.0
[M]+ 305.93527142 167.6
[M]- 305.93636858 167.6
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.