CID 351614

5-methyl-[1,2,3]thiadiazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CCOC(=O)C1=C(SN=N1)C
InChI
InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)11-8-7-5/h3H2,1-2H3
InChIKey
TUEYHEWXYWCDHA-UHFFFAOYSA-N
Compound name
ethyl 5-methylthiadiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8334
Patents

172.03065 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 133.5
[M+Na]+ 195.01987 143.5
[M-H]- 171.02337 135.4
[M+NH4]+ 190.06447 153.9
[M+K]+ 210.99381 142.5
[M+H-H2O]+ 155.02791 127.2
[M+HCOO]- 217.02885 151.7
[M+CH3COO]- 231.04450 176.0
[M+Na-2H]- 193.00532 135.4
[M]+ 172.03010 138.2
[M]- 172.03120 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe