CID 118211108

4-ethynyl-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C10H4F3N
SMILES
C#CC1=CC(=C(C=C1)C#N)C(F)(F)F
InChI
InChI=1S/C10H4F3N/c1-2-7-3-4-8(6-14)9(5-7)10(11,12)13/h1,3-5H
InChIKey
QPAKWXWOOVDFDE-UHFFFAOYSA-N
Compound name
4-ethynyl-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

195.02959 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03687 147.3
[M+Na]+ 218.01881 158.2
[M-H]- 194.02231 147.7
[M+NH4]+ 213.06341 160.0
[M+K]+ 233.99275 153.8
[M+H-H2O]+ 178.02685 131.7
[M+HCOO]- 240.02779 156.1
[M+CH3COO]- 254.04344 213.1
[M+Na-2H]- 216.00426 149.1
[M]+ 195.02904 136.3
[M]- 195.03014 136.3
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