CID 135429697

Chembl211326

Structural Information

Molecular Formula
C18H15Cl2N3O2S
SMILES
CC1=C(N=C(NC1=O)SC2=CN=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H15Cl2N3O2S/c1-10-15(8-12-13(19)4-3-5-14(12)20)22-18(23-17(10)24)26-11-6-7-16(25-2)21-9-11/h3-7,9H,8H2,1-2H3,(H,22,23,24)
InChIKey
BXGQMSIGOYPUDR-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-(6-methoxypyridin-3-yl)sulfanyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.0262 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03348 187.2
[M+Na]+ 430.01542 199.2
[M-H]- 406.01892 192.0
[M+NH4]+ 425.06002 195.7
[M+K]+ 445.98936 190.1
[M+H-H2O]+ 390.02346 178.1
[M+HCOO]- 452.02440 191.8
[M+CH3COO]- 466.04005 196.6
[M+Na-2H]- 428.00087 187.1
[M]+ 407.02565 194.2
[M]- 407.02675 194.2
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.