CID 77734

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

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CCOC(=O)C1=CN=NS1

InChI

InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-6-7-10-4/h3H,2H2,1H3

InChIKey

IVZZCUPPIUETNY-UHFFFAOYSA-N

Compound name

ethyl thiadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 158.015 Da
Monoisotopic Mass: 1.0
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]+	159.02228	129.5
[M+Na]+	181.00422	139.1
[M-H]-	157.00772	131.2
[M+NH4]+	176.04882	150.2
[M+K]+	196.97816	138.4
[M+H-H2O]+	141.01226	123.1
[M+HCOO]-	203.01320	148.0
[M+CH3COO]-	217.02885	171.9
[M+Na-2H]-	178.98967	132.5
[M]+	158.01445	133.4
[M]-	158.01555	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe