CID 130003

Ly-178002

Structural Information

Molecular Formula
C18H25NO2S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)NCS2
InChI
InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)
InChIKey
BUDGLLLMROWLOB-UHFFFAOYSA-N
Compound name
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

48
Patents

319.1606 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16788 178.9
[M+Na]+ 342.14982 186.0
[M-H]- 318.15332 181.9
[M+NH4]+ 337.19442 193.9
[M+K]+ 358.12376 180.3
[M+H-H2O]+ 302.15786 173.6
[M+HCOO]- 364.15880 188.2
[M+CH3COO]- 378.17445 201.9
[M+Na-2H]- 340.13527 176.3
[M]+ 319.16005 178.4
[M]- 319.16115 178.4
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