CID 89768559

Tert-butyl 3-(3-bromophenyl)-3-hydroxyazetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₃

SMILES

CC(C)(C)OC(=O)N1CC(C1)(C2=CC(=CC=C2)Br)O

InChI

InChI=1S/C14H18BrNO3/c1-13(2,3)19-12(17)16-8-14(18,9-16)10-5-4-6-11(15)7-10/h4-7,18H,8-9H2,1-3H3

InChIKey

UTCMJEJVDYIECE-UHFFFAOYSA-N

Compound name

tert-butyl 3-(3-bromophenyl)-3-hydroxyazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 327.047 Da
Monoisotopic Mass: 2.2
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]+	328.054276	161.2
[M+Na]+	350.036218	170.1
[M-H]-	326.039724	167.7
[M+NH4]+	345.080823	173.3
[M+K]+	366.010158	162.8
[M+H-H2O]+	310.044260	156.7
[M+HCOO]-	372.045201	175.9
[M+CH3COO]-	386.060851	202.9
[M+Na-2H]-	348.021666	166.7
[M]+	327.04645142	188.1
[M]-	327.04754858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe