CID 2758878

Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

CCOC(=O)C1=C(N=NS1)C

InChI

InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-4(2)7-8-11-5/h3H2,1-2H3

InChIKey

AHPXTXGCMLOXGA-UHFFFAOYSA-N

Compound name

ethyl 4-methylthiadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 225
Patents: 172.03065 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe