CID 470498

Chembl338838

Structural Information

Molecular Formula
C21H15ClN2S
SMILES
C1=CC=C(C=C1)C2=CC(=NC(=N2)SCC3=CC4=CC=CC=C4C=C3)Cl
InChI
InChI=1S/C21H15ClN2S/c22-20-13-19(17-7-2-1-3-8-17)23-21(24-20)25-14-15-10-11-16-6-4-5-9-18(16)12-15/h1-13H,14H2
InChIKey
FIDWQKRPYNBBBF-UHFFFAOYSA-N
Compound name
4-chloro-2-(naphthalen-2-ylmethylsulfanyl)-6-phenylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.06445 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07173 181.9
[M+Na]+ 385.05367 192.3
[M-H]- 361.05717 189.5
[M+NH4]+ 380.09827 194.0
[M+K]+ 401.02761 182.9
[M+H-H2O]+ 345.06171 171.9
[M+HCOO]- 407.06265 192.8
[M+CH3COO]- 421.07830 192.2
[M+Na-2H]- 383.03912 186.5
[M]+ 362.06390 185.8
[M]- 362.06500 185.8
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.