CID 135446023

Chembl199060

Structural Information

Molecular Formula
C19H16Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)O)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O2S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)26-10-12-5-7-13(24)8-6-12/h2-8,24H,9-10H2,1H3,(H,22,23,25)
InChIKey
UMWDFJCTWDWNIA-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-[(4-hydroxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.03094 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03822 187.1
[M+Na]+ 429.02016 198.3
[M-H]- 405.02366 191.9
[M+NH4]+ 424.06476 196.4
[M+K]+ 444.99410 188.4
[M+H-H2O]+ 389.02820 179.2
[M+HCOO]- 451.02914 191.4
[M+CH3COO]- 465.04479 196.3
[M+Na-2H]- 427.00561 186.3
[M]+ 406.03039 192.5
[M]- 406.03149 192.5
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.