CID 2807782

65095-75-2

Structural Information

Molecular Formula
C9H12N2O3S2
SMILES
CCOC(=O)CC(=O)C1=C(N=C(S1)SC)N
InChI
InChI=1S/C9H12N2O3S2/c1-3-14-6(13)4-5(12)7-8(10)11-9(15-2)16-7/h3-4,10H2,1-2H3
InChIKey
BHMXRRCMVOSNQV-UHFFFAOYSA-N
Compound name
ethyl 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

260.02893 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03621 155.6
[M+Na]+ 283.01815 163.6
[M-H]- 259.02165 157.6
[M+NH4]+ 278.06275 173.1
[M+K]+ 298.99209 160.1
[M+H-H2O]+ 243.02619 149.3
[M+HCOO]- 305.02713 167.6
[M+CH3COO]- 319.04278 194.3
[M+Na-2H]- 281.00360 152.4
[M]+ 260.02838 160.2
[M]- 260.02948 160.2
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