CID 135402746

Thio-dabo 3dd

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CCC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCCC3
InChI
InChI=1S/C19H24N2OS/c1-2-16(14-9-5-3-6-10-14)17-13-18(22)21-19(20-17)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15-16H,2,4,7-8,11-12H2,1H3,(H,20,21,22)
InChIKey
FGMXMULQDHJUFC-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 177.0
[M+Na]+ 351.15017 181.4
[M-H]- 327.15367 181.3
[M+NH4]+ 346.19477 187.4
[M+K]+ 367.12411 174.5
[M+H-H2O]+ 311.15821 167.2
[M+HCOO]- 373.15915 187.1
[M+CH3COO]- 387.17480 185.1
[M+Na-2H]- 349.13562 176.4
[M]+ 328.16040 173.1
[M]- 328.16150 173.1
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.