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]+ 254.01750 149.3
[M+Na]+ 275.99944 161.4
[M-H]- 252.00294 157.6
[M+NH4]+ 271.04404 170.9
[M+K]+ 291.97338 150.2
[M+H-H2O]+ 236.00748 149.1
[M+HCOO]- 298.00842 169.5
[M+CH3COO]- 312.02407 190.8
[M+Na-2H]- 273.98489 153.4
[M]+ 253.00967 166.5
[M]- 253.01077 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.