CID 135511203

4-benzyl-6-oxo-2-sec-butylsulfanyl-1h-pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C16H18N2O3S
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O3S/c1-3-10(2)22-16-17-12(9-11-7-5-4-6-8-11)13(15(20)21)14(19)18-16/h4-8,10H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKey
SFNFFBSQKBQPJU-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11110 172.0
[M+Na]+ 341.09304 179.4
[M-H]- 317.09654 173.6
[M+NH4]+ 336.13764 182.8
[M+K]+ 357.06698 173.4
[M+H-H2O]+ 301.10108 163.8
[M+HCOO]- 363.10202 183.9
[M+CH3COO]- 377.11767 202.0
[M+Na-2H]- 339.07849 171.2
[M]+ 318.10327 174.1
[M]- 318.10437 174.1
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.