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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.12370 159.1
[M+Na]+ 280.10564 167.1
[M-H]- 256.10914 161.5
[M+NH4]+ 275.15024 173.9
[M+K]+ 296.07958 162.7
[M+H-H2O]+ 240.11368 150.2
[M+HCOO]- 302.11462 175.2
[M+CH3COO]- 316.13027 169.9
[M+Na-2H]- 278.09109 161.6
[M]+ 257.11587 157.3
[M]- 257.11697 157.3
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

No patent data available for this compound.