CID 469189

4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-ol

Structural Information

Molecular Formula
C8H4Cl2N2OS
SMILES
C1=CC(=C(C(=C1)Cl)C2=NSNC2=O)Cl
InChI
InChI=1S/C8H4Cl2N2OS/c9-4-2-1-3-5(10)6(4)7-8(13)12-14-11-7/h1-3H,(H,12,13)
InChIKey
WHRBAPUDMHWGIH-UHFFFAOYSA-N
Compound name
4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

245.94214 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.94942 145.2
[M+Na]+ 268.93136 158.2
[M-H]- 244.93486 148.9
[M+NH4]+ 263.97596 163.4
[M+K]+ 284.90530 151.4
[M+H-H2O]+ 228.93940 139.9
[M+HCOO]- 290.94034 153.7
[M+CH3COO]- 304.95599 158.3
[M+Na-2H]- 266.91681 146.5
[M]+ 245.94159 149.0
[M]- 245.94269 149.0
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

patents stripe