CID 58393417

Ethyl 3-(chloromethyl)-1,2,4-thiadiazole-5-carboxylate

Structural Information

Molecular Formula
C6H7ClN2O2S
SMILES
CCOC(=O)C1=NC(=NS1)CCl
InChI
InChI=1S/C6H7ClN2O2S/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3H2,1H3
InChIKey
YLXKAALCBLVOCL-UHFFFAOYSA-N
Compound name
ethyl 3-(chloromethyl)-1,2,4-thiadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

205.99167 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.99895 138.9
[M+Na]+ 228.98089 149.4
[M-H]- 204.98439 140.7
[M+NH4]+ 224.02549 158.7
[M+K]+ 244.95483 146.7
[M+H-H2O]+ 188.98893 133.2
[M+HCOO]- 250.98987 152.4
[M+CH3COO]- 265.00552 179.8
[M+Na-2H]- 226.96634 140.4
[M]+ 205.99112 145.1
[M]- 205.99222 145.1
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