CID 16226931

1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one

Structural Information

Molecular Formula
C12H12BrNO2
SMILES
C1CC(=O)N(C1)C2=CC=CC(=C2)C(=O)CBr
InChI
InChI=1S/C12H12BrNO2/c13-8-11(15)9-3-1-4-10(7-9)14-6-2-5-12(14)16/h1,3-4,7H,2,5-6,8H2
InChIKey
IWIPJGSNWJVQOG-UHFFFAOYSA-N
Compound name
1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

281.00513 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01241 156.3
[M+Na]+ 303.99435 166.8
[M-H]- 279.99785 164.1
[M+NH4]+ 299.03895 176.2
[M+K]+ 319.96829 155.8
[M+H-H2O]+ 264.00239 155.6
[M+HCOO]- 326.00333 175.5
[M+CH3COO]- 340.01898 194.4
[M+Na-2H]- 301.97980 159.3
[M]+ 281.00458 173.5
[M]- 281.00568 173.5
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

patents stripe