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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.03548	144.6
[M+Na]+	243.01742	153.3
[M+NH4]+	238.06202	150.0
[M+K]+	258.99136	146.3
[M-H]-	219.02092	141.1
[M+Na-2H]-	241.00287	148.2
[M]+	220.02765	144.9
[M]-	220.02875	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe