CID 752768

Brn 0790486

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]+ 295.00768 157.4
[M+Na]+ 316.98962 166.2
[M-H]- 292.99312 160.8
[M+NH4]+ 312.03422 172.2
[M+K]+ 332.96356 152.7
[M+H-H2O]+ 276.99766 156.0
[M+HCOO]- 338.99860 170.5
[M+CH3COO]- 353.01425 191.5
[M+Na-2H]- 314.97507 161.2
[M]+ 293.99985 168.9
[M]- 294.00095 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.