CID 135402733

Thio-dabo 3a

Structural Information

Molecular Formula
C15H18N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)C(C)C2=CC=CC=C2
InChI
InChI=1S/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)11(3)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,16,17,18)
InChIKey
KKMFFHPURCAYNN-UHFFFAOYSA-N
Compound name
4-(1-phenylethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 161.6
[M+Na]+ 297.10320 169.2
[M-H]- 273.10670 164.5
[M+NH4]+ 292.14780 175.0
[M+K]+ 313.07714 163.7
[M+H-H2O]+ 257.11124 153.4
[M+HCOO]- 319.11218 174.8
[M+CH3COO]- 333.12783 196.8
[M+Na-2H]- 295.08865 162.2
[M]+ 274.11343 162.7
[M]- 274.11453 162.7
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.