CID 63788571

3-bromo-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C13H16BrNO
SMILES
CC1=CC(=C(C(=C1)C)N2CCC(C2=O)Br)C
InChI
InChI=1S/C13H16BrNO/c1-8-6-9(2)12(10(3)7-8)15-5-4-11(14)13(15)16/h6-7,11H,4-5H2,1-3H3
InChIKey
HPDOQSIHHINQIG-UHFFFAOYSA-N
Compound name
3-bromo-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.04153 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.048806 157.1
[M+Na]+ 304.030748 170.0
[M-H]- 280.034254 165.8
[M+NH4]+ 299.075353 178.2
[M+K]+ 320.004688 158.4
[M+H-H2O]+ 264.038790 156.9
[M+HCOO]- 326.039731 176.5
[M+CH3COO]- 340.055381 198.6
[M+Na-2H]- 302.016196 158.9
[M]+ 281.04098142 175.6
[M]- 281.04207858 175.6
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.