CID 135511194

4-benzyl-5-iodo-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C15H17IN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)I)CC2=CC=CC=C2
InChI
InChI=1S/C15H17IN2OS/c1-3-10(2)20-15-17-12(13(16)14(19)18-15)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKey
OATZQUKISHRHKW-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.01062 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01790 172.9
[M+Na]+ 422.99984 174.2
[M-H]- 399.00334 168.6
[M+NH4]+ 418.04444 181.2
[M+K]+ 438.97378 174.0
[M+H-H2O]+ 383.00788 161.0
[M+HCOO]- 445.00882 182.2
[M+CH3COO]- 459.02447 207.2
[M+Na-2H]- 420.98529 162.0
[M]+ 400.01007 172.2
[M]- 400.01117 172.2
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.