CID 81495622

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

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₂

SMILES

CC1=CC(=CC=C1)C2=NN=C3N2CC(CC3)C(=O)O

InChI

InChI=1S/C14H15N3O2/c1-9-3-2-4-10(7-9)13-16-15-12-6-5-11(14(18)19)8-17(12)13/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)

InChIKey

OQJFKHOIEIDQHQ-UHFFFAOYSA-N

Compound name

3-(3-methylphenyl)-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: 257.11642 Da
Monoisotopic Mass: 1.3
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]+	258.123696	159.1
[M+Na]+	280.105638	167.1
[M-H]-	256.109144	161.5
[M+NH4]+	275.150243	173.9
[M+K]+	296.079578	162.7
[M+H-H2O]+	240.113680	150.2
[M+HCOO]-	302.114621	175.2
[M+CH3COO]-	316.130271	169.9
[M+Na-2H]-	278.091086	161.6
[M]+	257.11587142	157.3
[M]-	257.11696858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.