CID 1239796

2-mercapto-6-(trifluoromethyl)-4-pyrimidinol

Structural Information

Molecular Formula
C5H3F3N2OS
SMILES
C1=C(NC(=S)NC1=O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey
YZAOETRYQWFEOY-UHFFFAOYSA-N
Compound name
2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

165
Patents

195.99182 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.99910 131.5
[M+Na]+ 218.98104 142.9
[M-H]- 194.98454 126.9
[M+NH4]+ 214.02564 147.8
[M+K]+ 234.95498 137.0
[M+H-H2O]+ 178.98908 123.5
[M+HCOO]- 240.99002 142.3
[M+CH3COO]- 255.00567 173.9
[M+Na-2H]- 216.96649 134.8
[M]+ 195.99127 126.1
[M]- 195.99237 126.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe