CID 135439578

Chembl415042

Structural Information

Molecular Formula
C18H22N2OS2
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)CSC3=CC=CC=C3
InChI
InChI=1S/C18H22N2OS2/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKey
QMPHQTSJSQLBAG-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.11737 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12465 175.9
[M+Na]+ 369.10659 182.4
[M-H]- 345.11009 180.3
[M+NH4]+ 364.15119 186.5
[M+K]+ 385.08053 173.9
[M+H-H2O]+ 329.11463 167.2
[M+HCOO]- 391.11557 182.3
[M+CH3COO]- 405.13122 184.2
[M+Na-2H]- 367.09204 174.8
[M]+ 346.11682 173.7
[M]- 346.11792 173.7
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.