CID 24988881

Mk-8245

Structural Information

Molecular Formula
C17H16BrFN6O4
SMILES
C1CN(CCC1OC2=C(C=CC(=C2)F)Br)C3=NOC(=C3)C4=NN(N=N4)CC(=O)O
InChI
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
InChIKey
UJEAABFSXKCSGI-UHFFFAOYSA-N
Compound name
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

160
Patents

466.04004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.04732 191.2
[M+Na]+ 489.02926 202.1
[M-H]- 465.03276 198.4
[M+NH4]+ 484.07386 196.9
[M+K]+ 505.00320 191.5
[M+H-H2O]+ 449.03730 186.7
[M+HCOO]- 511.03824 202.6
[M+CH3COO]- 525.05389 201.0
[M+Na-2H]- 487.01471 190.3
[M]+ 466.03949 210.3
[M]- 466.04059 210.3
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