CID 135402806

Thio-dabo 7b

Structural Information

Molecular Formula
C14H16N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)
InChIKey
NOQZTMPELDODEZ-UHFFFAOYSA-N
Compound name
4-benzyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.09833 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 157.4
[M+Na]+ 283.08755 165.9
[M-H]- 259.09105 160.4
[M+NH4]+ 278.13215 171.6
[M+K]+ 299.06149 160.0
[M+H-H2O]+ 243.09559 149.4
[M+HCOO]- 305.09653 172.0
[M+CH3COO]- 319.11218 192.9
[M+Na-2H]- 281.07300 159.6
[M]+ 260.09778 158.8
[M]- 260.09888 158.8
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.