CID 164918465

Schembl25452849

Structural Information

Molecular Formula
C15H17BrFNO3
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(=O)C2=C(C(=CC=C2)Br)F
InChI
InChI=1S/C15H17BrFNO3/c1-15(2,3)21-14(20)18-7-9(8-18)13(19)10-5-4-6-11(16)12(10)17/h4-6,9H,7-8H2,1-3H3
InChIKey
KSUJKTHCLAPVDR-UHFFFAOYSA-N
Compound name
tert-butyl 3-(3-bromo-2-fluorobenzoyl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

357.03757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04485 168.5
[M+Na]+ 380.02679 177.4
[M-H]- 356.03029 174.8
[M+NH4]+ 375.07139 178.1
[M+K]+ 396.00073 170.0
[M+H-H2O]+ 340.03483 161.7
[M+HCOO]- 402.03577 182.3
[M+CH3COO]- 416.05142 211.8
[M+Na-2H]- 378.01224 170.3
[M]+ 357.03702 194.9
[M]- 357.03812 194.9
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