CID 53213609

3-bromo-1-(3-methylphenyl)pyrrolidin-2-one

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CC1=CC(=CC=C1)N2CCC(C2=O)Br
InChI
InChI=1S/C11H12BrNO/c1-8-3-2-4-9(7-8)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3
InChIKey
ZDGWUMCZYDAGHV-UHFFFAOYSA-N
Compound name
3-bromo-1-(3-methylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.01022 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.017496 149.3
[M+Na]+ 275.999438 161.4
[M-H]- 252.002944 157.6
[M+NH4]+ 271.044043 170.9
[M+K]+ 291.973378 150.2
[M+H-H2O]+ 236.007480 149.1
[M+HCOO]- 298.008421 169.5
[M+CH3COO]- 312.024071 190.8
[M+Na-2H]- 273.984886 153.4
[M]+ 253.00967142 166.5
[M]- 253.01076858 166.5
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

No patent data available for this compound.