CID 11544170

4-(5-phenyl-1h-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

Structural Information

Molecular Formula
C20H14N2O2
SMILES
C1=CC=C(C=C1)C2=CC3=C(NC=C3C4=CC=C(C=C4)C(=O)O)N=C2
InChI
InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
InChIKey
KSFDVNIKNYXUIP-UHFFFAOYSA-N
Compound name
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

314.10553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11281 172.4
[M+Na]+ 337.09475 181.6
[M-H]- 313.09825 178.8
[M+NH4]+ 332.13935 185.1
[M+K]+ 353.06869 174.0
[M+H-H2O]+ 297.10279 163.0
[M+HCOO]- 359.10373 191.8
[M+CH3COO]- 373.11938 183.2
[M+Na-2H]- 335.08020 176.7
[M]+ 314.10498 171.9
[M]- 314.10608 171.9
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

patents stripe