CID 14370533

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

205.99167 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.998946 138.9
[M+Na]+ 228.980888 149.4
[M-H]- 204.984394 140.7
[M+NH4]+ 224.025493 158.7
[M+K]+ 244.954828 146.7
[M+H-H2O]+ 188.988930 133.2
[M+HCOO]- 250.989871 152.4
[M+CH3COO]- 265.005521 179.8
[M+Na-2H]- 226.966336 140.4
[M]+ 205.99112142 145.1
[M]- 205.99221858 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