CID 130565247

5-(ethylsulfanyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O2S
SMILES
CCSC1=CN=CN=C1C(=O)O
InChI
InChI=1S/C7H8N2O2S/c1-2-12-5-3-8-4-9-6(5)7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKey
OVEXIPPUULAQFE-UHFFFAOYSA-N
Compound name
5-ethylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.03065 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.037926 135.7
[M+Na]+ 207.019868 144.6
[M-H]- 183.023374 135.8
[M+NH4]+ 202.064473 152.8
[M+K]+ 222.993808 141.8
[M+H-H2O]+ 167.027910 129.0
[M+HCOO]- 229.028851 151.2
[M+CH3COO]- 243.044501 177.0
[M+Na-2H]- 205.005316 139.2
[M]+ 184.03010142 138.0
[M]- 184.03119858 138.0
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.