CID 135429694

Chembl208918

Structural Information

Molecular Formula
C18H14Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2=CC=CC=C2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H14Cl2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22,23)
InChIKey
QUNMWJOAPIBMTQ-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.0204 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02768 180.3
[M+Na]+ 399.00962 191.9
[M-H]- 375.01312 186.1
[M+NH4]+ 394.05422 191.3
[M+K]+ 414.98356 182.2
[M+H-H2O]+ 359.01766 172.1
[M+HCOO]- 421.01860 186.1
[M+CH3COO]- 435.03425 190.4
[M+Na-2H]- 396.99507 180.8
[M]+ 376.01985 185.3
[M]- 376.02095 185.3
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.