CID 16227714

2-cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C10H12N2O2S
SMILES
CC1=C(C(=NC(=N1)C2CC2)SC)C(=O)O
InChI
InChI=1S/C10H12N2O2S/c1-5-7(10(13)14)9(15-2)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,14)
InChIKey
ORRAMJLEFDQGPH-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06195 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06923 148.6
[M+Na]+ 247.05117 159.5
[M-H]- 223.05467 152.8
[M+NH4]+ 242.09577 159.9
[M+K]+ 263.02511 154.5
[M+H-H2O]+ 207.05921 141.2
[M+HCOO]- 269.06015 163.9
[M+CH3COO]- 283.07580 189.9
[M+Na-2H]- 245.03662 149.7
[M]+ 224.06140 153.7
[M]- 224.06250 153.7
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

No patent data available for this compound.