CID 135417295

Chembl35617

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C18H18N2OS/c1-12(2)22-18-19-15(11-17(21)20-18)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)
InChIKey
ZKOCPAMFCXGAQA-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.11398 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 170.8
[M+Na]+ 333.10320 179.7
[M-H]- 309.10670 174.5
[M+NH4]+ 328.14780 183.9
[M+K]+ 349.07714 172.5
[M+H-H2O]+ 293.11124 162.2
[M+HCOO]- 355.11218 183.9
[M+CH3COO]- 369.12783 181.0
[M+Na-2H]- 331.08865 173.7
[M]+ 310.11343 172.7
[M]- 310.11453 172.7
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.