CID 135434803

4-benzhydryl-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C21H22N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22N2OS/c1-3-15(2)25-21-22-18(14-19(24)23-21)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3,(H,22,23,24)
InChIKey
RGACRZDYAYRUCL-UHFFFAOYSA-N
Compound name
4-benzhydryl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1453 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 182.4
[M+Na]+ 373.13452 188.8
[M-H]- 349.13802 187.8
[M+NH4]+ 368.17912 192.1
[M+K]+ 389.10846 181.2
[M+H-H2O]+ 333.14256 172.5
[M+HCOO]- 395.14350 195.0
[M+CH3COO]- 409.15915 191.2
[M+Na-2H]- 371.11997 182.8
[M]+ 350.14475 182.8
[M]- 350.14585 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.