CID 54689060

Bdbm2575

Structural Information

Molecular Formula
C22H22O3S
SMILES
CC1=CC(=CC=C1)C2=CC(=C(C(=O)O2)SC3=CC=CC=C3C(C)(C)C)O
InChI
InChI=1S/C22H22O3S/c1-14-8-7-9-15(12-14)18-13-17(23)20(21(24)25-18)26-19-11-6-5-10-16(19)22(2,3)4/h5-13,23H,1-4H3
InChIKey
XOYZMPVCKRRJDK-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)sulfanyl-4-hydroxy-6-(3-methylphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.12897 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 187.1
[M+Na]+ 389.11819 196.5
[M-H]- 365.12169 197.2
[M+NH4]+ 384.16279 198.7
[M+K]+ 405.09213 191.6
[M+H-H2O]+ 349.12623 178.8
[M+HCOO]- 411.12717 202.1
[M+CH3COO]- 425.14282 214.3
[M+Na-2H]- 387.10364 188.5
[M]+ 366.12842 192.2
[M]- 366.12952 192.2
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

No patent data available for this compound.