CID 135511225

4(3h)-pyrimidinone, 6-(benzo[b]thien-3-ylmethyl)-5-methyl-2-[(1-methylpropyl)thio]-

Structural Information

Molecular Formula
C18H20N2OS2
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)CC2=CSC3=CC=CC=C32
InChI
InChI=1S/C18H20N2OS2/c1-4-11(2)23-18-19-15(12(3)17(21)20-18)9-13-10-22-16-8-6-5-7-14(13)16/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,21)
InChIKey
GQJWRSIZXBWVIN-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1017 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10898 176.7
[M+Na]+ 367.09092 187.9
[M-H]- 343.09442 181.2
[M+NH4]+ 362.13552 191.4
[M+K]+ 383.06486 179.9
[M+H-H2O]+ 327.09896 170.1
[M+HCOO]- 389.09990 186.8
[M+CH3COO]- 403.11555 187.4
[M+Na-2H]- 365.07637 175.4
[M]+ 344.10115 182.6
[M]- 344.10225 182.6
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.