CID 492159

8-cyano-3-methyl-5-(4-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

Structural Information

Molecular Formula
C21H14N4O2
SMILES
CC1=NN=C2N1C(=CC(=C2C#N)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H14N4O2/c1-13-23-24-20-18(12-22)17(21(26)27)11-19(25(13)20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,27)
InChIKey
OYUVWKZBMJVXNE-UHFFFAOYSA-N
Compound name
8-cyano-3-methyl-5-(4-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11166 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11894 188.9
[M+Na]+ 377.10088 201.0
[M-H]- 353.10438 192.3
[M+NH4]+ 372.14548 197.6
[M+K]+ 393.07482 191.3
[M+H-H2O]+ 337.10892 171.3
[M+HCOO]- 399.10986 203.7
[M+CH3COO]- 413.12551 196.9
[M+Na-2H]- 375.08633 190.0
[M]+ 354.11111 185.2
[M]- 354.11221 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.