CID 125424708

Tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate

Structural Information

Molecular Formula
C15H20BrNO2
SMILES
CC(C)(C)OC(=O)N1CC(C1)CC2=CC(=CC=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-12(10-17)7-11-5-4-6-13(16)8-11/h4-6,8,12H,7,9-10H2,1-3H3
InChIKey
JHGYSADJWWUTJH-UHFFFAOYSA-N
Compound name
tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.06775 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07503 162.3
[M+Na]+ 348.05697 170.8
[M-H]- 324.06047 169.6
[M+NH4]+ 343.10157 173.4
[M+K]+ 364.03091 163.3
[M+H-H2O]+ 308.06501 156.5
[M+HCOO]- 370.06595 177.9
[M+CH3COO]- 384.08160 206.4
[M+Na-2H]- 346.04242 166.6
[M]+ 325.06720 189.5
[M]- 325.06830 189.5
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

No patent data available for this compound.