CID 135429693

Chembl211344

Structural Information

Molecular Formula
C19H16Cl2N2O2S
SMILES
CC1=C(N=C(NC1=O)SC2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O2S/c1-11-17(10-14-15(20)4-3-5-16(14)21)22-19(23-18(11)24)26-13-8-6-12(25-2)7-9-13/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKey
AAXBQIIFZWWIIZ-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-(4-methoxyphenyl)sulfanyl-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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03822 187.6
[M+Na]+ 429.02016 199.3
[M-H]- 405.02366 193.8
[M+NH4]+ 424.06476 197.7
[M+K]+ 444.99410 190.3
[M+H-H2O]+ 389.02820 179.3
[M+HCOO]- 451.02914 193.4
[M+CH3COO]- 465.04479 197.5
[M+Na-2H]- 427.00561 187.1
[M]+ 406.03039 194.8
[M]- 406.03149 194.8
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.