CID 135497249

Chembl35103

Structural Information

Molecular Formula
C22H18N2OS
SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H18N2OS/c25-21-14-19(13-18-11-6-10-17-9-4-5-12-20(17)18)23-22(24-21)26-15-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H,23,24,25)
InChIKey
MUHXHZVBMGZTRS-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.11398 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12126 183.6
[M+Na]+ 381.10320 192.5
[M-H]- 357.10670 190.0
[M+NH4]+ 376.14780 194.1
[M+K]+ 397.07714 183.2
[M+H-H2O]+ 341.11124 173.3
[M+HCOO]- 403.11218 197.7
[M+CH3COO]- 417.12783 193.0
[M+Na-2H]- 379.08865 188.0
[M]+ 358.11343 184.5
[M]- 358.11453 184.5
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.