CID 6480221

Chembl367845

Structural Information

Molecular Formula
C16H11NO3S2
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=C(C=C(C=C3)O)O)/SC2=S
InChI
InChI=1S/C16H11NO3S2/c18-12-7-6-10(13(19)9-12)8-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h1-9,18-19H/b14-8-
InChIKey
PTMNLRHJDFCBOR-ZSOIEALJSA-N
Compound name
(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

329.01804 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02532 172.8
[M+Na]+ 352.00726 182.6
[M-H]- 328.01076 179.2
[M+NH4]+ 347.05186 187.0
[M+K]+ 367.98120 174.3
[M+H-H2O]+ 312.01530 166.7
[M+HCOO]- 374.01624 182.5
[M+CH3COO]- 388.03189 183.2
[M+Na-2H]- 349.99271 169.4
[M]+ 329.01749 172.6
[M]- 329.01859 172.6
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