CID 135410006

2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol

Structural Information

Molecular Formula
C6H5F3N2OS
SMILES
CSC1=NC(=CC(=O)N1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2OS/c1-13-5-10-3(6(7,8)9)2-4(12)11-5/h2H,1H3,(H,10,11,12)
InChIKey
BRLPDRZKOMZVOY-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

210.00746 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01474 136.0
[M+Na]+ 232.99668 147.1
[M-H]- 209.00018 132.6
[M+NH4]+ 228.04128 152.5
[M+K]+ 248.97062 142.5
[M+H-H2O]+ 193.00472 127.4
[M+HCOO]- 255.00566 147.8
[M+CH3COO]- 269.02131 180.3
[M+Na-2H]- 230.98213 139.3
[M]+ 210.00691 133.5
[M]- 210.00801 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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