CID 135402817

Thio-dabo 8c

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CC1=C(N=C(NC1=O)SCC(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2OS/c1-11(2)10-20-16-17-14(12(3)15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKey
LXPNELHUSXNUPL-UHFFFAOYSA-N
Compound name
4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.12964 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 166.1
[M+Na]+ 311.11886 174.5
[M-H]- 287.12236 169.0
[M+NH4]+ 306.16346 179.3
[M+K]+ 327.09280 168.2
[M+H-H2O]+ 271.12690 157.8
[M+HCOO]- 333.12784 179.9
[M+CH3COO]- 347.14349 200.0
[M+Na-2H]- 309.10431 166.5
[M]+ 288.12909 168.5
[M]- 288.13019 168.5
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.