CID 135511224

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

Structural Information

Molecular Formula
C17H18N2OS2
SMILES
CC1=C(N=C(NC1=O)SC(C)C)CC2=CSC3=CC=CC=C32
InChI
InChI=1S/C17H18N2OS2/c1-10(2)22-17-18-14(11(3)16(20)19-17)8-12-9-21-15-7-5-4-6-13(12)15/h4-7,9-10H,8H2,1-3H3,(H,18,19,20)
InChIKey
JNHZMFDBTREKHA-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-3-ylmethyl)-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.08606 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09334 172.5
[M+Na]+ 353.07528 184.2
[M-H]- 329.07878 177.2
[M+NH4]+ 348.11988 187.8
[M+K]+ 369.04922 176.4
[M+H-H2O]+ 313.08332 166.1
[M+HCOO]- 375.08426 183.0
[M+CH3COO]- 389.09991 183.7
[M+Na-2H]- 351.06073 171.7
[M]+ 330.08551 178.2
[M]- 330.08661 178.2
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.