CID 135754391

Nk 1460

Structural Information

Molecular Formula
C14H16N2O3S3
SMILES
CCN1C(=C(SC1=S)/C=C/C2=NC(=C(S2)C(=O)OCC)C)O
InChI
InChI=1S/C14H16N2O3S3/c1-4-16-12(17)9(21-14(16)20)6-7-10-15-8(3)11(22-10)13(18)19-5-2/h6-7,17H,4-5H2,1-3H3/b7-6+
InChIKey
OUDGIUJWIRGCHB-VOTSOKGWSA-N
Compound name
ethyl 2-[(E)-2-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03232 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03960 178.2
[M+Na]+ 379.02154 190.5
[M-H]- 355.02504 182.3
[M+NH4]+ 374.06614 193.3
[M+K]+ 394.99548 182.6
[M+H-H2O]+ 339.02958 173.4
[M+HCOO]- 401.03052 185.4
[M+CH3COO]- 415.04617 206.9
[M+Na-2H]- 377.00699 172.0
[M]+ 356.03177 185.6
[M]- 356.03287 185.6
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.