CID 78584

4871-71-0

Structural Information

Molecular Formula
C8H7F3N2S
SMILES
C1=CN=C(N=C1)SCCC(=C(F)F)F
InChI
InChI=1S/C8H7F3N2S/c9-6(7(10)11)2-5-14-8-12-3-1-4-13-8/h1,3-4H,2,5H2
InChIKey
PLLUJQVWXXGSGA-UHFFFAOYSA-N
Compound name
2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

220.0282 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03548 139.3
[M+Na]+ 243.01742 147.4
[M-H]- 219.02092 136.2
[M+NH4]+ 238.06202 155.3
[M+K]+ 258.99136 143.5
[M+H-H2O]+ 203.02546 129.4
[M+HCOO]- 265.02640 151.4
[M+CH3COO]- 279.04205 185.9
[M+Na-2H]- 241.00287 140.8
[M]+ 220.02765 136.7
[M]- 220.02875 136.7
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

patents stripe