CID 23324199

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

Structural Information

Molecular Formula

C₄H₃ClN₂O₂S

SMILES

COC(=O)C1=NSC(=N1)Cl

InChI

InChI=1S/C4H3ClN2O2S/c1-9-3(8)2-6-4(5)10-7-2/h1H3

InChIKey

QMFONQYXSHGZTA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 177.96037 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]+	178.96765	129.9
[M+Na]+	200.94959	141.3
[M-H]-	176.95309	132.1
[M+NH4]+	195.99419	150.8
[M+K]+	216.92353	139.0
[M+H-H2O]+	160.95763	124.6
[M+HCOO]-	222.95857	144.0
[M+CH3COO]-	236.97422	173.9
[M+Na-2H]-	198.93504	132.4
[M]+	177.95982	135.4
[M]-	177.96092	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe