CID 610353

88768-46-1

Structural Information

Molecular Formula
C8H7F3N2O2S
SMILES
CC1=CC(=NC(=N1)SCC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKey
CFISBGQUGUUNRD-UHFFFAOYSA-N
Compound name
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.01804 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.025316 147.5
[M+Na]+ 275.007258 157.2
[M-H]- 251.010764 143.8
[M+NH4]+ 270.051863 162.0
[M+K]+ 290.981198 153.2
[M+H-H2O]+ 235.015300 138.5
[M+HCOO]- 297.016241 157.9
[M+CH3COO]- 311.031891 189.1
[M+Na-2H]- 272.992706 149.0
[M]+ 252.01749142 146.6
[M]- 252.01858858 146.6
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.