CID 15179345

137266-59-2

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂NO

SMILES

C1C(C(=O)N1CC2=CC=CC=C2)(CCl)CCl

InChI

InChI=1S/C12H13Cl2NO/c13-7-12(8-14)9-15(11(12)16)6-10-4-2-1-3-5-10/h1-5H,6-9H2

InChIKey

XTHOOJYASOZOSW-UHFFFAOYSA-N

Compound name

1-benzyl-3,3-bis(chloromethyl)azetidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 257.0374 Da
Monoisotopic Mass: 2.0
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]+	258.04468	145.2
[M+Na]+	280.02662	154.4
[M-H]-	256.03012	149.6
[M+NH4]+	275.07122	158.1
[M+K]+	296.00056	151.2
[M+H-H2O]+	240.03466	135.5
[M+HCOO]-	302.03560	157.0
[M+CH3COO]-	316.05125	195.4
[M+Na-2H]-	278.01207	150.6
[M]+	257.03685	156.9
[M]-	257.03795	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe