CID 12816276

5-(chloromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-one

Structural Information

Molecular Formula
C3H3ClN2OS
SMILES
C(C1=NNC(=O)S1)Cl
InChI
InChI=1S/C3H3ClN2OS/c4-1-2-5-6-3(7)8-2/h1H2,(H,6,7)
InChIKey
YSINAFHQRGZTEH-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.96545 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.97273 123.1
[M+Na]+ 172.95467 134.9
[M-H]- 148.95817 123.8
[M+NH4]+ 167.99927 144.5
[M+K]+ 188.92861 131.0
[M+H-H2O]+ 132.96271 118.2
[M+HCOO]- 194.96365 136.8
[M+CH3COO]- 208.97930 166.2
[M+Na-2H]- 170.94012 126.5
[M]+ 149.96490 125.6
[M]- 149.96600 125.6
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.