CID 81495625

1512184-59-6

Structural Information

Molecular Formula

C₁₃H₁₂FN₃O₂

SMILES

C1CC2=NN=C(N2CC1C(=O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C13H12FN3O2/c14-10-4-1-8(2-5-10)12-16-15-11-6-3-9(13(18)19)7-17(11)12/h1-2,4-5,9H,3,6-7H2,(H,18,19)

InChIKey

WQOKHMRIBWKRDT-UHFFFAOYSA-N

Compound name

3-(4-fluorophenyl)-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: 0
Patents: 261.09137 Da
Monoisotopic Mass: 1.1
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]+	262.098646	157.2
[M+Na]+	284.080588	165.7
[M-H]-	260.084094	158.4
[M+NH4]+	279.125193	171.7
[M+K]+	300.054528	161.0
[M+H-H2O]+	244.088630	147.4
[M+HCOO]-	306.089571	172.6
[M+CH3COO]-	320.105221	167.8
[M+Na-2H]-	282.066036	159.6
[M]+	261.09082142	154.0
[M]-	261.09191858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.