CID 12514509

2-(chloromethyl)-5-(methylsulfanyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C4H5ClN2S2
SMILES
CSC1=NN=C(S1)CCl
InChI
InChI=1S/C4H5ClN2S2/c1-8-4-7-6-3(2-5)9-4/h2H2,1H3
InChIKey
YTPURTLYIXRGNP-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-methylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

179.95827 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96555 129.1
[M+Na]+ 202.94749 140.9
[M-H]- 178.95099 131.1
[M+NH4]+ 197.99209 150.4
[M+K]+ 218.92143 136.8
[M+H-H2O]+ 162.95553 124.2
[M+HCOO]- 224.95647 137.9
[M+CH3COO]- 238.97212 143.0
[M+Na-2H]- 200.93294 129.7
[M]+ 179.95772 133.8
[M]- 179.95882 133.8
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

patents stripe