CID 135508823

Mc 1141

Structural Information

Molecular Formula
C18H24N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C18H24N2OS/c1-5-13(4)22-18-19-15(11-14-9-7-6-8-10-14)16(12(2)3)17(21)20-18/h6-10,12-13H,5,11H2,1-4H3,(H,19,20,21)
InChIKey
CSNFGIQXNALKDX-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 174.4
[M+Na]+ 339.15017 181.6
[M-H]- 315.15367 177.1
[M+NH4]+ 334.19477 186.4
[M+K]+ 355.12411 175.4
[M+H-H2O]+ 299.15821 165.9
[M+HCOO]- 361.15915 186.6
[M+CH3COO]- 375.17480 206.8
[M+Na-2H]- 337.13562 172.8
[M]+ 316.16040 177.0
[M]- 316.16150 177.0
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.