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

15
Patents

210.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.053576 144.8
[M+Na]+ 233.035518 155.3
[M-H]- 209.039024 148.8
[M+NH4]+ 228.080123 156.3
[M+K]+ 249.009458 150.6
[M+H-H2O]+ 193.043560 137.3
[M+HCOO]- 255.044501 160.5
[M+CH3COO]- 269.060151 185.9
[M+Na-2H]- 231.020966 147.0
[M]+ 210.04575142 149.1
[M]- 210.04684858 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