CID 66555337

1398609-80-7

Structural Information

Molecular Formula

C₁₅H₁₈BrNO₃

SMILES

CC(C)(C)OC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)Br

InChI

InChI=1S/C15H18BrNO3/c1-14(2,3)20-13(18)17-8-15(9-17)12-5-4-11(16)6-10(12)7-19-15/h4-6H,7-9H2,1-3H3

InChIKey

OKUKFGKSJZBSBP-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 339.047 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.054276	163.8
[M+Na]+	362.036218	173.8
[M-H]-	338.039724	172.3
[M+NH4]+	357.080823	178.1
[M+K]+	378.010158	167.9
[M+H-H2O]+	322.044260	160.7
[M+HCOO]-	384.045201	178.1
[M+CH3COO]-	398.060851	206.3
[M+Na-2H]-	360.021666	170.2
[M]+	339.04645142	192.4
[M]-	339.04754858	192.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe