CID 198063

27022-50-0

Structural Information

Molecular Formula
C11H6F3N3
SMILES
C1=CC=C2C(=C1)C=CN3C2=NN=C3C(F)(F)F
InChI
InChI=1S/C11H6F3N3/c12-11(13,14)10-16-15-9-8-4-2-1-3-7(8)5-6-17(9)10/h1-6H
InChIKey
VCCLTMGHQTUHGC-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

237.05138 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.058656 147.5
[M+Na]+ 260.040598 160.5
[M-H]- 236.044104 146.2
[M+NH4]+ 255.085203 165.5
[M+K]+ 276.014538 154.9
[M+H-H2O]+ 220.048640 137.2
[M+HCOO]- 282.049581 164.5
[M+CH3COO]- 296.065231 159.9
[M+Na-2H]- 258.026046 156.3
[M]+ 237.05083142 146.5
[M]- 237.05192858 146.5
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