CID 17492645

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

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CC1=C(C(=NC(=N1)C(C)(C)C)SC)C(=O)O
InChI
InChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15)
InChIKey
YHHWYPQKCGFSCI-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.09325 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10053 153.6
[M+Na]+ 263.08247 163.0
[M-H]- 239.08597 154.1
[M+NH4]+ 258.12707 169.3
[M+K]+ 279.05641 159.7
[M+H-H2O]+ 223.09051 147.4
[M+HCOO]- 285.09145 166.2
[M+CH3COO]- 299.10710 191.1
[M+Na-2H]- 261.06792 154.7
[M]+ 240.09270 157.6
[M]- 240.09380 157.7
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.