CID 165751241

En300-37447145

Structural Information

Molecular Formula
C8H9N3O3S
SMILES
CC(=O)NC1=CN=C(N=C1C(=O)O)SC
InChI
InChI=1S/C8H9N3O3S/c1-4(12)10-5-3-9-8(15-2)11-6(5)7(13)14/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKey
KPVJDGFHGKHYIU-UHFFFAOYSA-N
Compound name
5-acetamido-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.03647 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04375 146.6
[M+Na]+ 250.02569 154.8
[M-H]- 226.02919 146.8
[M+NH4]+ 245.07029 161.6
[M+K]+ 265.99963 151.9
[M+H-H2O]+ 210.03373 139.5
[M+HCOO]- 272.03467 162.0
[M+CH3COO]- 286.05032 187.7
[M+Na-2H]- 248.01114 148.5
[M]+ 227.03592 148.9
[M]- 227.03702 148.9
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.