CID 72212453

5-ethynyl-2-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula

C₇H₃F₃N₂

SMILES

C#CC1=CN=C(N=C1)C(F)(F)F

InChI

InChI=1S/C7H3F3N2/c1-2-5-3-11-6(12-4-5)7(8,9)10/h1,3-4H

InChIKey

NJWZDSMEXLPWFU-UHFFFAOYSA-N

Compound name

5-ethynyl-2-(trifluoromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 172.02483 Da
Monoisotopic Mass: 1.4
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]+	173.03211	139.5
[M+Na]+	195.01405	150.3
[M+NH4]+	190.05865	141.8
[M+K]+	210.98799	141.5
[M-H]-	171.01755	128.2
[M+Na-2H]-	192.99950	141.6
[M]+	172.02428	136.9
[M]-	172.02538	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe