CID 146082198

2408958-70-1

Structural Information

Molecular Formula
C8H11N3O2S
SMILES
CCOC(=O)C1=NN=C(S1)C2CNC2
InChI
InChI=1S/C8H11N3O2S/c1-2-13-8(12)7-11-10-6(14-7)5-3-9-4-5/h5,9H,2-4H2,1H3
InChIKey
XDFHHDOXTAVDKK-UHFFFAOYSA-N
Compound name
ethyl 5-(azetidin-3-yl)-1,3,4-thiadiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.0572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06448 141.0
[M+Na]+ 236.04642 147.0
[M-H]- 212.04992 142.3
[M+NH4]+ 231.09102 150.7
[M+K]+ 252.02036 147.7
[M+H-H2O]+ 196.05446 127.8
[M+HCOO]- 258.05540 153.9
[M+CH3COO]- 272.07105 183.8
[M+Na-2H]- 234.03187 140.9
[M]+ 213.05665 150.5
[M]- 213.05775 150.5
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.