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

21
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 170.5
[M+Na]+ 376.99075 181.1
[M-H]- 352.99425 175.8
[M+NH4]+ 372.03535 184.7
[M+K]+ 392.96469 169.0
[M+H-H2O]+ 336.99879 167.3
[M+HCOO]- 398.99973 187.6
[M+CH3COO]- 413.01538 209.8
[M+Na-2H]- 374.97620 172.5
[M]+ 354.00098 187.8
[M]- 354.00208 187.8
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