CID 89808256

1454848-00-0

Structural Information

Molecular Formula
C15H14BrFN2O3
SMILES
C[C@H](C1=C(C=CC(=C1)F)C(=O)OC)OC2=C(N=CC(=C2)Br)N
InChI
InChI=1S/C15H14BrFN2O3/c1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2/h3-8H,1-2H3,(H2,18,19)/t8-/m1/s1
InChIKey
NEXBDDSPNVIGGI-MRVPVSSYSA-N
Compound name
methyl 2-[(1R)-1-(2-amino-5-bromopyridin-3-yl)oxyethyl]-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

368.01718 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02446 174.7
[M+Na]+ 391.00640 185.5
[M-H]- 367.00990 181.2
[M+NH4]+ 386.05100 189.2
[M+K]+ 406.98034 174.0
[M+H-H2O]+ 351.01444 171.1
[M+HCOO]- 413.01538 192.9
[M+CH3COO]- 427.03103 214.1
[M+Na-2H]- 388.99185 176.7
[M]+ 368.01663 194.0
[M]- 368.01773 194.0
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