CID 3045442

Brn 4792848

Structural Information

Molecular Formula
C18H12N2O2S2
SMILES
C/C(=C/1\C(=O)NC(=S)S1)/C2=C3C(=CC=C2)OC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C18H12N2O2S2/c1-10(15-16(21)20-18(23)24-15)12-8-5-9-13-14(12)19-17(22-13)11-6-3-2-4-7-11/h2-9H,1H3,(H,20,21,23)/b15-10-
InChIKey
PBINBXJGQBPLOV-GDNBJRDFSA-N
Compound name
(5Z)-5-[1-(2-phenyl-1,3-benzoxazol-4-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.03403 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04131 180.0
[M+Na]+ 375.02325 192.1
[M-H]- 351.02675 189.0
[M+NH4]+ 370.06785 194.7
[M+K]+ 390.99719 185.4
[M+H-H2O]+ 335.03129 175.1
[M+HCOO]- 397.03223 190.3
[M+CH3COO]- 411.04788 191.3
[M+Na-2H]- 373.00870 177.0
[M]+ 352.03348 182.8
[M]- 352.03458 182.8
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

No patent data available for this compound.