CID 3021386

Brn 4512529

Structural Information

Molecular Formula
C17H13ClN2OS
SMILES
C1=CC=C(C=C1)CSC2=NC=CC(=O)N2C3=CC=CC=C3Cl
InChI
InChI=1S/C17H13ClN2OS/c18-14-8-4-5-9-15(14)20-16(21)10-11-19-17(20)22-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKey
DTZFCFPSVBKHGH-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0437 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05098 171.6
[M+Na]+ 351.03292 182.4
[M-H]- 327.03642 179.0
[M+NH4]+ 346.07752 184.2
[M+K]+ 367.00686 174.3
[M+H-H2O]+ 311.04096 162.3
[M+HCOO]- 373.04190 184.4
[M+CH3COO]- 387.05755 182.9
[M+Na-2H]- 349.01837 175.0
[M]+ 328.04315 176.0
[M]- 328.04425 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.