CID 135402781

Thio-dabo 5ff

Structural Information

Molecular Formula
C13H12Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SC)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C13H12Cl2N2OS/c1-7-11(16-13(19-2)17-12(7)18)6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKey
ZFWALJLFYFFYHG-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.00473 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01201 162.6
[M+Na]+ 336.99395 174.9
[M-H]- 312.99745 165.9
[M+NH4]+ 332.03855 176.7
[M+K]+ 352.96789 166.6
[M+H-H2O]+ 297.00199 156.4
[M+HCOO]- 359.00293 168.7
[M+CH3COO]- 373.01858 174.0
[M+Na-2H]- 334.97940 163.0
[M]+ 314.00418 168.1
[M]- 314.00528 168.1
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.