CID 473269

Hi-281

Structural Information

Molecular Formula
C19H25NOS2
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=C2)SCSC)C(C)C)C
InChI
InChI=1S/C19H25NOS2/c1-12(2)18-16(9-15-7-13(3)6-14(4)8-15)10-17(20-19(18)21)23-11-22-5/h6-8,10,12H,9,11H2,1-5H3,(H,20,21)
InChIKey
AGRSTTVMWWVJEL-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-6-(methylsulfanylmethylsulfanyl)-3-propan-2-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

88
Patents

347.13776 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14504 176.7
[M+Na]+ 370.12698 185.1
[M-H]- 346.13048 180.7
[M+NH4]+ 365.17158 189.6
[M+K]+ 386.10092 177.1
[M+H-H2O]+ 330.13502 169.2
[M+HCOO]- 392.13596 185.2
[M+CH3COO]- 406.15161 212.8
[M+Na-2H]- 368.11243 172.9
[M]+ 347.13721 181.2
[M]- 347.13831 181.2
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