CID 135511198

5-bromo-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C19H19BrN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)Br)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H19BrN2OS/c1-3-12(2)24-19-21-16(17(20)18(23)22-19)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,3,11H2,1-2H3,(H,21,22,23)
InChIKey
PVWAGEDHKYQRRT-UHFFFAOYSA-N
Compound name
5-bromo-2-butan-2-ylsulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.04016 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.04744 176.5
[M+Na]+ 425.02938 188.4
[M-H]- 401.03288 182.8
[M+NH4]+ 420.07398 190.3
[M+K]+ 441.00332 173.6
[M+H-H2O]+ 385.03742 175.0
[M+HCOO]- 447.03836 187.5
[M+CH3COO]- 461.05401 188.3
[M+Na-2H]- 423.01483 180.1
[M]+ 402.03961 197.7
[M]- 402.04071 197.7
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.