CID 71756335

2155855-15-3

Structural Information

Molecular Formula

C₈H₉F₂N₃O₂

SMILES

C1CC2=NN=C(N2CC1C(=O)O)C(F)F

InChI

InChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)

InChIKey

NKZZIJAHOJMTFA-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 217.06628 Da
Monoisotopic Mass: 0.0
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]+	218.073556	143.2
[M+Na]+	240.055498	151.5
[M-H]-	216.059004	139.8
[M+NH4]+	235.100103	159.7
[M+K]+	256.029438	148.9
[M+H-H2O]+	200.063540	134.1
[M+HCOO]-	262.064481	156.9
[M+CH3COO]-	276.080131	184.8
[M+Na-2H]-	238.040946	145.0
[M]+	217.06573142	138.6
[M]-	217.06682858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe