CID 11218998

1-(4-bromo-3-methylphenyl)-2-pyrrolidone

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CC1=C(C=CC(=C1)N2CCCC2=O)Br
InChI
InChI=1S/C11H12BrNO/c1-8-7-9(4-5-10(8)12)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKey
UHABBHGGYQEDDZ-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

253.01022 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe