CID 135402772

Thio-dabo 5s

Structural Information

Molecular Formula
C14H14Cl2N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C14H14Cl2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKey
ZNKDMRCEIFKUGG-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0204 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02768 165.9
[M+Na]+ 351.00962 176.6
[M-H]- 327.01312 168.8
[M+NH4]+ 346.05422 179.1
[M+K]+ 366.98356 168.6
[M+H-H2O]+ 311.01766 159.5
[M+HCOO]- 373.01860 170.7
[M+CH3COO]- 387.03425 203.3
[M+Na-2H]- 348.99507 165.7
[M]+ 328.01985 170.9
[M]- 328.02095 170.9
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.