CID 21698151

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

Structural Information

Molecular Formula
C3H2Cl2N2S
SMILES
C(C1=NN=C(S1)Cl)Cl
InChI
InChI=1S/C3H2Cl2N2S/c4-1-2-6-7-3(5)8-2/h1H2
InChIKey
VKUVCSPPMPTQHK-UHFFFAOYSA-N
Compound name
2-chloro-5-(chloromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

167.93158 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.93886 125.9
[M+Na]+ 190.92080 137.9
[M-H]- 166.92430 127.2
[M+NH4]+ 185.96540 147.6
[M+K]+ 206.89474 133.9
[M+H-H2O]+ 150.92884 121.0
[M+HCOO]- 212.92978 135.3
[M+CH3COO]- 226.94543 140.0
[M+Na-2H]- 188.90625 128.8
[M]+ 167.93103 129.9
[M]- 167.93213 129.9
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