CID 63383542

2-chloro-5-(oxan-4-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H9ClN2OS
SMILES
C1COCCC1C2=NN=C(S2)Cl
InChI
InChI=1S/C7H9ClN2OS/c8-7-10-9-6(12-7)5-1-3-11-4-2-5/h5H,1-4H2
InChIKey
KRXCTFZQMXMLFE-UHFFFAOYSA-N
Compound name
2-chloro-5-(oxan-4-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.0124 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01968 139.5
[M+Na]+ 227.00162 148.3
[M-H]- 203.00512 144.1
[M+NH4]+ 222.04622 157.7
[M+K]+ 242.97556 146.0
[M+H-H2O]+ 187.00966 133.0
[M+HCOO]- 249.01060 149.8
[M+CH3COO]- 263.02625 152.3
[M+Na-2H]- 224.98707 141.5
[M]+ 204.01185 140.0
[M]- 204.01295 140.0
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.