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]+ 253.02532 147.5
[M+Na]+ 275.00726 157.2
[M-H]- 251.01076 143.8
[M+NH4]+ 270.05186 162.0
[M+K]+ 290.98120 153.2
[M+H-H2O]+ 235.01530 138.5
[M+HCOO]- 297.01624 157.9
[M+CH3COO]- 311.03189 189.1
[M+Na-2H]- 272.99271 149.0
[M]+ 252.01749 146.6
[M]- 252.01859 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.