CID 135600412

923106-66-5

Structural Information

Molecular Formula
C9H12N2O3S
SMILES
CC1=C(C(=O)NC(=N1)SC)CCC(=O)O
InChI
InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)13)8(14)11-9(10-5)15-2/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
YIGOSKUSWLSRAH-UHFFFAOYSA-N
Compound name
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.05687 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06415 147.1
[M+Na]+ 251.04609 156.4
[M-H]- 227.04959 146.1
[M+NH4]+ 246.09069 162.1
[M+K]+ 267.02003 152.1
[M+H-H2O]+ 211.05413 140.6
[M+HCOO]- 273.05507 160.7
[M+CH3COO]- 287.07072 184.3
[M+Na-2H]- 249.03154 147.8
[M]+ 228.05632 149.7
[M]- 228.05742 149.7
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

patents stripe