CID 15179345

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

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

11
Patents

257.0374 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.