CID 124203826

2089334-01-8

Structural Information

Molecular Formula
C21H19ClN2O3
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN2O3/c1-21(2,20(25)26)27-17-9-5-13(6-10-17)15-11-18(19(23)24-12-15)14-3-7-16(22)8-4-14/h3-12H,1-2H3,(H2,23,24)(H,25,26)
InChIKey
BYWYWLKBKIJAAJ-UHFFFAOYSA-N
Compound name
2-[4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.10843 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11571 190.2
[M+Na]+ 405.09765 198.0
[M-H]- 381.10115 197.2
[M+NH4]+ 400.14225 200.0
[M+K]+ 421.07159 191.7
[M+H-H2O]+ 365.10569 181.1
[M+HCOO]- 427.10663 204.5
[M+CH3COO]- 441.12228 218.6
[M+Na-2H]- 403.08310 192.5
[M]+ 382.10788 192.4
[M]- 382.10898 192.4
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.