CID 7130787

7-(chloromethyl)-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Structural Information

Molecular Formula
C6H4ClN3OS
SMILES
C1=C(N=C2N(C1=O)N=CS2)CCl
InChI
InChI=1S/C6H4ClN3OS/c7-2-4-1-5(11)10-6(9-4)12-3-8-10/h1,3H,2H2
InChIKey
ZWFLCUVUUVPDLZ-UHFFFAOYSA-N
Compound name
7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

200.97636 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98364 134.1
[M+Na]+ 223.96558 148.6
[M-H]- 199.96908 136.2
[M+NH4]+ 219.01018 154.3
[M+K]+ 239.93952 143.9
[M+H-H2O]+ 183.97362 128.1
[M+HCOO]- 245.97456 148.5
[M+CH3COO]- 259.99021 148.7
[M+Na-2H]- 221.95103 139.8
[M]+ 200.97581 141.0
[M]- 200.97691 141.0
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

patents stripe