CID 6444826

Darbufelona

Structural Information

Molecular Formula
C18H24N2O2S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\2/C(=O)N=C(S2)N
InChI
InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
InChIKey
AKTXOQVMWSFEBQ-LCYFTJDESA-N
Compound name
(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

147
Patents

332.15585 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16313 184.3
[M+Na]+ 355.14507 193.7
[M+NH4]+ 350.18967 190.2
[M+K]+ 371.11901 189.0
[M-H]- 331.14857 185.5
[M+Na-2H]- 353.13052 187.3
[M]+ 332.15530 186.4
[M]- 332.15640 186.4
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