CID 6449090

3-(2-(4-bromophenyl)-2-oxoethylidene)-1-methylpiperazinone

Structural Information

Molecular Formula
C13H13BrN2O2
SMILES
CN1CCN/C(=C\C(=O)C2=CC=C(C=C2)Br)/C1=O
InChI
InChI=1S/C13H13BrN2O2/c1-16-7-6-15-11(13(16)18)8-12(17)9-2-4-10(14)5-3-9/h2-5,8,15H,6-7H2,1H3/b11-8-
InChIKey
GTODBTFJHCISKP-FLIBITNWSA-N
Compound name
(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.01605 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02333 160.6
[M+Na]+ 331.00527 170.3
[M-H]- 307.00877 165.5
[M+NH4]+ 326.04987 175.8
[M+K]+ 346.97921 157.5
[M+H-H2O]+ 291.01331 159.1
[M+HCOO]- 353.01425 174.8
[M+CH3COO]- 367.02990 197.7
[M+Na-2H]- 328.99072 163.7
[M]+ 308.01550 174.5
[M]- 308.01660 174.5
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.