CID 3957801

Ethyl 4-methyl-2-sulfanyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
CCOC(=O)C1=C(NC(=S)S1)C
InChI
InChI=1S/C7H9NO2S2/c1-3-10-6(9)5-4(2)8-7(11)12-5/h3H2,1-2H3,(H,8,11)
InChIKey
OHKNSXMQSNDXAI-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-sulfanylidene-3H-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

83
Patents

203.00748 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.014756 139.8
[M+Na]+ 225.996698 150.0
[M-H]- 202.000204 141.6
[M+NH4]+ 221.041303 159.9
[M+K]+ 241.970638 145.7
[M+H-H2O]+ 186.004740 134.8
[M+HCOO]- 248.005681 151.7
[M+CH3COO]- 262.021331 179.0
[M+Na-2H]- 223.982146 138.0
[M]+ 203.00693142 143.0
[M]- 203.00802858 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe