CID 66545172

4-amino-5-ethynyl-2-(trifluoromethyl)benzenecarbonitrile

Structural Information

Molecular Formula
C10H5F3N2
SMILES
C#CC1=CC(=C(C=C1N)C(F)(F)F)C#N
InChI
InChI=1S/C10H5F3N2/c1-2-6-3-7(5-14)8(4-9(6)15)10(11,12)13/h1,3-4H,15H2
InChIKey
NJYGHOFVSRBGLX-UHFFFAOYSA-N
Compound name
4-amino-5-ethynyl-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

210.04048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04776 152.5
[M+Na]+ 233.02970 163.0
[M-H]- 209.03320 152.6
[M+NH4]+ 228.07430 164.5
[M+K]+ 249.00364 159.1
[M+H-H2O]+ 193.03774 136.8
[M+HCOO]- 255.03868 161.4
[M+CH3COO]- 269.05433 216.5
[M+Na-2H]- 231.01515 153.0
[M]+ 210.03993 140.4
[M]- 210.04103 140.4
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