CID 1732694

Schembl14777216

Structural Information

Molecular Formula
C12H11NO3S2
SMILES
CCN1C(=O)/C(=C\C2=CC(=C(C=C2)O)O)/SC1=S
InChI
InChI=1S/C12H11NO3S2/c1-2-13-11(16)10(18-12(13)17)6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3/b10-6+
InChIKey
GCIFUZAWSZNREP-UXBLZVDNSA-N
Compound name
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

281.01804 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02532 159.9
[M+Na]+ 304.00726 169.7
[M-H]- 280.01076 163.2
[M+NH4]+ 299.05186 176.3
[M+K]+ 319.98120 162.6
[M+H-H2O]+ 264.01530 154.8
[M+HCOO]- 326.01624 169.0
[M+CH3COO]- 340.03189 191.7
[M+Na-2H]- 301.99271 155.9
[M]+ 281.01749 160.6
[M]- 281.01859 160.6
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

patents stripe