CID 135499680

Chembl433432

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H24N2OS/c1-15-20(14-17-10-7-9-16-8-5-6-13-19(16)17)23-22(24-21(15)25)26-18-11-3-2-4-12-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,24,25)
InChIKey
JNUFNJMBIKXIIC-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 186.3
[M+Na]+ 387.15017 192.8
[M-H]- 363.15367 191.8
[M+NH4]+ 382.19477 196.6
[M+K]+ 403.12411 184.4
[M+H-H2O]+ 347.15821 176.0
[M+HCOO]- 409.15915 196.1
[M+CH3COO]- 423.17480 194.4
[M+Na-2H]- 385.13562 187.0
[M]+ 364.16040 183.6
[M]- 364.16150 183.6
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.