CID 752768

63656-19-9

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
C1CNC(=O)/C(=C/C(=O)C2=CC=C(C=C2)Br)/N1
InChI
InChI=1S/C12H11BrN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)/b10-7-
InChIKey
ZIEULCWGCAWXEX-YFHOEESVSA-N
Compound name
(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

294.0004 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.007676 157.4
[M+Na]+ 316.989618 166.2
[M-H]- 292.993124 160.8
[M+NH4]+ 312.034223 172.2
[M+K]+ 332.963558 152.7
[M+H-H2O]+ 276.997660 156.0
[M+HCOO]- 338.998601 170.5
[M+CH3COO]- 353.014251 191.5
[M+Na-2H]- 314.975066 161.2
[M]+ 293.99985142 168.9
[M]- 294.00094858 168.9
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

No patent data available for this compound.