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

4
Patents

237.05138 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05866 147.5
[M+Na]+ 260.04060 160.5
[M-H]- 236.04410 146.2
[M+NH4]+ 255.08520 165.5
[M+K]+ 276.01454 154.9
[M+H-H2O]+ 220.04864 137.2
[M+HCOO]- 282.04958 164.5
[M+CH3COO]- 296.06523 159.9
[M+Na-2H]- 258.02605 156.3
[M]+ 237.05083 146.5
[M]- 237.05193 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