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]+ 306.94310 162.8
[M+Na]+ 328.92504 175.2
[M-H]- 304.92854 167.7
[M+NH4]+ 323.96964 178.8
[M+K]+ 344.89898 167.6
[M+H-H2O]+ 288.93308 157.9
[M+HCOO]- 350.93402 165.7
[M+CH3COO]- 364.94967 174.2
[M+Na-2H]- 326.91049 163.0
[M]+ 305.93527 167.6
[M]- 305.93637 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.