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]+ 293.09545 166.9
[M+Na]+ 315.07739 173.0
[M-H]- 291.08089 167.9
[M+NH4]+ 310.12199 178.5
[M+K]+ 331.05133 167.9
[M+H-H2O]+ 275.08543 159.4
[M+HCOO]- 337.08637 176.2
[M+CH3COO]- 351.10202 194.2
[M+Na-2H]- 313.06284 167.8
[M]+ 292.08762 165.1
[M]- 292.08872 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.