CID 89807643

1454849-17-2

Structural Information

Molecular Formula
C14H12BrFN2O3
SMILES
C[C@H](C1=C(C=CC(=C1)F)C(=O)O)OC2=C(N=CC(=C2)Br)N
InChI
InChI=1S/C14H12BrFN2O3/c1-7(21-12-4-8(15)6-18-13(12)17)11-5-9(16)2-3-10(11)14(19)20/h2-7H,1H3,(H2,17,18)(H,19,20)/t7-/m1/s1
InChIKey
ARDNAVMJUKIFKR-SSDOTTSWSA-N
Compound name
2-[(1R)-1-(2-amino-5-bromopyridin-3-yl)oxyethyl]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

354.00153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.00881 171.5
[M+Na]+ 376.99075 173.9
[M+NH4]+ 372.03535 173.6
[M+K]+ 392.96469 174.9
[M-H]- 352.99425 171.2
[M+Na-2H]- 374.97620 173.7
[M]+ 354.00098 170.3
[M]- 354.00208 170.3
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

patents stripe