CID 81495834

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

Structural Information

Molecular Formula
C13H13N3O2
SMILES
C1CC2=NN=C(N2CC1C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C13H13N3O2/c17-13(18)10-6-7-11-14-15-12(16(11)8-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKey
AEOBGWSMUHRGAG-UHFFFAOYSA-N
Compound name
3-phenyl-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

243.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 154.1
[M+Na]+ 266.08999 161.7
[M-H]- 242.09349 156.3
[M+NH4]+ 261.13459 169.2
[M+K]+ 282.06393 157.5
[M+H-H2O]+ 226.09803 145.1
[M+HCOO]- 288.09897 170.6
[M+CH3COO]- 302.11462 165.0
[M+Na-2H]- 264.07544 157.9
[M]+ 243.10022 151.5
[M]- 243.10132 151.5
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.