CID 438386

6-ditert-butyl-hydroxy-oxo-[?]-2-ol

Structural Information

Molecular Formula
C19H24N2O3S
SMILES
CC(C)(C)C1=CC2=CC3=C(C=C2C(=O)N1)S(=NC(=C3)C(C)(C)C)(=O)O
InChI
InChI=1S/C19H24N2O3S/c1-18(2,3)15-8-11-7-12-9-16(19(4,5)6)21-25(23,24)14(12)10-13(11)17(22)20-15/h7-10H,1-6H3,(H,20,22)(H,21,23,24)
InChIKey
FGNDOWFHUPLFTK-UHFFFAOYSA-N
Compound name
6,12-ditert-butyl-4-hydroxy-4-oxo-4lambda6-thia-5,13-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9,11-hexaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.15076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15804 186.7
[M+Na]+ 383.13998 197.7
[M-H]- 359.14348 187.6
[M+NH4]+ 378.18458 201.0
[M+K]+ 399.11392 191.8
[M+H-H2O]+ 343.14802 180.6
[M+HCOO]- 405.14896 194.3
[M+CH3COO]- 419.16461 210.7
[M+Na-2H]- 381.12543 193.0
[M]+ 360.15021 191.5
[M]- 360.15131 191.5
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

No patent data available for this compound.