CID 18936387

Schembl8535939

Structural Information

Molecular Formula
C18H27NO3S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2=O
InChI
InChI=1S/C18H27NO3S/c1-17(2,3)12-7-11(8-13(15(12)20)18(4,5)6)9-14-16(21)19-10-23(14)22/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
InChIKey
GFFXGNKATQVCIR-UHFFFAOYSA-N
Compound name
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1-oxo-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

337.17117 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17845 181.7
[M+Na]+ 360.16039 189.2
[M-H]- 336.16389 185.0
[M+NH4]+ 355.20499 196.1
[M+K]+ 376.13433 184.2
[M+H-H2O]+ 320.16843 176.6
[M+HCOO]- 382.16937 191.1
[M+CH3COO]- 396.18502 206.1
[M+Na-2H]- 358.14584 178.9
[M]+ 337.17062 183.2
[M]- 337.17172 183.2
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