CID 135511220

4-(benzothiophen-3-ylmethyl)-2-isopropylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H16N2OS2
SMILES
CC(C)SC1=NC(=CC(=O)N1)CC2=CSC3=CC=CC=C32
InChI
InChI=1S/C16H16N2OS2/c1-10(2)21-16-17-12(8-15(19)18-16)7-11-9-20-14-6-4-3-5-13(11)14/h3-6,8-10H,7H2,1-2H3,(H,17,18,19)
InChIKey
YWMVIRGJOBGHDW-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0704 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07768 168.2
[M+Na]+ 339.05962 179.7
[M-H]- 315.06312 172.8
[M+NH4]+ 334.10422 183.8
[M+K]+ 355.03356 172.1
[M+H-H2O]+ 299.06766 161.9
[M+HCOO]- 361.06860 179.1
[M+CH3COO]- 375.08425 179.5
[M+Na-2H]- 337.04507 168.5
[M]+ 316.06985 173.2
[M]- 316.07095 173.2
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.