CID 136849049

135251-85-3

Structural Information

Molecular Formula
C13H12N2O3S2
SMILES
CCOC(=O)[C@H]1CSC(=N1)C2=NC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C13H12N2O3S2/c1-2-18-13(17)9-6-19-11(15-9)12-14-8-4-3-7(16)5-10(8)20-12/h3-5,9,16H,2,6H2,1H3/t9-/m1/s1
InChIKey
GRKGOUVHSRHNDB-SECBINFHSA-N
Compound name
ethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.02893 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03621 166.4
[M+Na]+ 331.01815 177.9
[M-H]- 307.02165 171.8
[M+NH4]+ 326.06275 184.2
[M+K]+ 346.99209 173.4
[M+H-H2O]+ 291.02619 161.6
[M+HCOO]- 353.02713 178.5
[M+CH3COO]- 367.04278 178.5
[M+Na-2H]- 329.00360 165.0
[M]+ 308.02838 173.1
[M]- 308.02948 173.1
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

No patent data available for this compound.