CID 3024602

Sch 1612

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CC(C)(C(=O)O)SC1=NC(CC(=O)N1)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3S/c1-14(2,12(18)19)20-13-15-10(8-11(17)16-13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKey
OTJDPLCNFNAMCF-UHFFFAOYSA-N
Compound name
2-methyl-2-[(6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.095446 166.9
[M+Na]+ 315.077388 173.0
[M-H]- 291.080894 167.9
[M+NH4]+ 310.121993 178.5
[M+K]+ 331.051328 167.9
[M+H-H2O]+ 275.085430 159.4
[M+HCOO]- 337.086371 176.2
[M+CH3COO]- 351.102021 194.2
[M+Na-2H]- 313.062836 167.8
[M]+ 292.08762142 165.1
[M]- 292.08871858 165.1
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.