CID 135497259

Chembl284739

Structural Information

Molecular Formula
C22H24N2OS
SMILES
C1CCCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H24N2OS/c25-21-15-18(14-17-10-7-9-16-8-5-6-13-20(16)17)23-22(24-21)26-19-11-3-1-2-4-12-19/h5-10,13,15,19H,1-4,11-12,14H2,(H,23,24,25)
InChIKey
IIXIOCWDSAKRJG-UHFFFAOYSA-N
Compound name
2-cycloheptylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.16095 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 189.6
[M+Na]+ 387.15017 194.0
[M-H]- 363.15367 195.8
[M+NH4]+ 382.19477 198.9
[M+K]+ 403.12411 190.6
[M+H-H2O]+ 347.15821 180.3
[M+HCOO]- 409.15915 199.2
[M+CH3COO]- 423.17480 196.8
[M+Na-2H]- 385.13562 190.0
[M]+ 364.16040 183.5
[M]- 364.16150 183.5
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.