CID 215336

35515-45-8

Structural Information

Molecular Formula

C₁₁H₈F₃N₃

SMILES

C1CN2C(=NN=C2C(F)(F)F)C3=CC=CC=C31

InChI

InChI=1S/C11H8F3N3/c12-11(13,14)10-16-15-9-8-4-2-1-3-7(8)5-6-17(9)10/h1-4H,5-6H2

InChIKey

CKURCLLORFIUIH-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 239.06703 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.07431	150.0
[M+Na]+	262.05625	160.9
[M-H]-	238.05975	147.9
[M+NH4]+	257.10085	167.6
[M+K]+	278.03019	155.7
[M+H-H2O]+	222.06429	139.5
[M+HCOO]-	284.06523	164.1
[M+CH3COO]-	298.08088	161.3
[M+Na-2H]-	260.04170	156.7
[M]+	239.06648	146.0
[M]-	239.06758	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe