CID 135402804

Thio-dabo 8l

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CC1=CC(=CC=C1)CC2=C(C(=O)NC(=N2)SC3CCCCC3)C
InChI
InChI=1S/C19H24N2OS/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)
InChIKey
FAIQNYLRNIRKSX-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.16095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 177.8
[M+Na]+ 351.15017 184.4
[M-H]- 327.15367 182.9
[M+NH4]+ 346.19477 189.0
[M+K]+ 367.12411 177.0
[M+H-H2O]+ 311.15821 168.3
[M+HCOO]- 373.15915 188.9
[M+CH3COO]- 387.17480 186.8
[M+Na-2H]- 349.13562 176.7
[M]+ 328.16040 175.4
[M]- 328.16150 175.4
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.