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

11
Patents

177.96037 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.967646 129.9
[M+Na]+ 200.949588 141.3
[M-H]- 176.953094 132.1
[M+NH4]+ 195.994193 150.8
[M+K]+ 216.923528 139.0
[M+H-H2O]+ 160.957630 124.6
[M+HCOO]- 222.958571 144.0
[M+CH3COO]- 236.974221 173.9
[M+Na-2H]- 198.935036 132.4
[M]+ 177.95982142 135.4
[M]- 177.96091858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe