CID 39870841

6-cyclopropyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
CSC1=NC(=CC(=N1)C(=O)O)C2CC2
InChI
InChI=1S/C9H10N2O2S/c1-14-9-10-6(5-2-3-5)4-7(11-9)8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
CTIULVWBXFFROZ-UHFFFAOYSA-N
Compound name
6-cyclopropyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

210.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 144.8
[M+Na]+ 233.03552 155.3
[M-H]- 209.03902 148.8
[M+NH4]+ 228.08012 156.3
[M+K]+ 249.00946 150.6
[M+H-H2O]+ 193.04356 137.3
[M+HCOO]- 255.04450 160.5
[M+CH3COO]- 269.06015 185.9
[M+Na-2H]- 231.02097 147.0
[M]+ 210.04575 149.1
[M]- 210.04685 149.1
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

patents stripe