CID 78585

Stauffer r-5478

Structural Information

Molecular Formula
C9H9F3N2S
SMILES
CC1=NC(=NC=C1)SCCC(=C(F)F)F
InChI
InChI=1S/C9H9F3N2S/c1-6-2-4-13-9(14-6)15-5-3-7(10)8(11)12/h2,4H,3,5H2,1H3
InChIKey
NKPJVIJBXNJMEM-UHFFFAOYSA-N
Compound name
4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.04385 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05113 143.6
[M+Na]+ 257.03307 152.1
[M-H]- 233.03657 140.6
[M+NH4]+ 252.07767 159.3
[M+K]+ 273.00701 148.0
[M+H-H2O]+ 217.04111 133.7
[M+HCOO]- 279.04205 155.3
[M+CH3COO]- 293.05770 190.0
[M+Na-2H]- 255.01852 143.8
[M]+ 234.04330 141.7
[M]- 234.04440 141.7
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.