CID 12348753

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

Structural Information

Molecular Formula

C₅H₅ClN₂O₂S

SMILES

CCOC(=O)C1=NN=C(S1)Cl

InChI

InChI=1S/C5H5ClN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3

InChIKey

YQWCUJDSRXQJRN-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 191.97603 Da
Monoisotopic Mass: 1.9
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]+	192.98331	134.4
[M+Na]+	214.96525	145.4
[M-H]-	190.96875	136.4
[M+NH4]+	210.00985	154.8
[M+K]+	230.93919	142.9
[M+H-H2O]+	174.97329	128.9
[M+HCOO]-	236.97423	148.2
[M+CH3COO]-	250.98988	176.9
[M+Na-2H]-	212.95070	136.4
[M]+	191.97548	140.3
[M]-	191.97658	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe