CID 135508824

Mc 798

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CCC1=C(N=C(NC1=O)SC(C)CC)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2OS/c1-4-12(3)21-17-18-15(14(5-2)16(20)19-17)11-13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20)
InChIKey
NIRPOSSTWZIMCP-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15258 170.4
[M+Na]+ 325.13452 178.4
[M-H]- 301.13802 173.2
[M+NH4]+ 320.17912 183.1
[M+K]+ 341.10846 171.8
[M+H-H2O]+ 285.14256 161.9
[M+HCOO]- 347.14350 183.9
[M+CH3COO]- 361.15915 203.0
[M+Na-2H]- 323.11997 170.3
[M]+ 302.14475 173.2
[M]- 302.14585 173.2
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.