CID 135402816

Thio-dabo 8b

Structural Information

Molecular Formula
C15H18N2OS
SMILES
CC1=C(N=C(NC1=O)SC(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)
InChIKey
OZNUCQQXWHLWIE-UHFFFAOYSA-N
Compound name
4-benzyl-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.11398 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12126 161.7
[M+Na]+ 297.10320 170.6
[M-H]- 273.10670 164.9
[M+NH4]+ 292.14780 175.6
[M+K]+ 313.07714 164.5
[M+H-H2O]+ 257.11124 153.6
[M+HCOO]- 319.11218 175.9
[M+CH3COO]- 333.12783 197.0
[M+Na-2H]- 295.08865 162.6
[M]+ 274.11343 163.8
[M]- 274.11453 163.8
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.