CID 135494162

Mtfabh inhibitor, 40

Structural Information

Molecular Formula
C20H18O3S
SMILES
CC1=C(C(SC1=O)(C)CC2=CC(=CC=C2)C(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)12-14-7-6-10-16(11-14)17(21)15-8-4-3-5-9-15/h3-11,22H,12H2,1-2H3
InChIKey
BXFRDXDUKVMADT-UHFFFAOYSA-N
Compound name
5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

338.09766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 178.7
[M+Na]+ 361.08688 187.5
[M-H]- 337.09038 188.1
[M+NH4]+ 356.13148 196.1
[M+K]+ 377.06082 181.9
[M+H-H2O]+ 321.09492 172.3
[M+HCOO]- 383.09586 195.4
[M+CH3COO]- 397.11151 206.8
[M+Na-2H]- 359.07233 177.2
[M]+ 338.09711 181.7
[M]- 338.09821 181.7
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