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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03211 126.3
[M+Na]+ 195.01405 137.5
[M-H]- 171.01755 122.1
[M+NH4]+ 190.05865 141.6
[M+K]+ 210.98799 134.1
[M+H-H2O]+ 155.02209 111.1
[M+HCOO]- 217.02303 138.7
[M+CH3COO]- 231.03868 186.6
[M+Na-2H]- 192.99950 132.7
[M]+ 172.02428 116.7
[M]- 172.02538 116.7
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