CID 600792

1-(2-bromobenzoyl)-4-(4-nitrophenyl)piperazine

Structural Information

Molecular Formula
C17H16BrN3O3
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C17H16BrN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2
InChIKey
SEDSYALFAKACNY-UHFFFAOYSA-N
Compound name
(2-bromophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

389.0375 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04478 182.1
[M+Na]+ 412.02672 188.6
[M-H]- 388.03022 190.6
[M+NH4]+ 407.07132 193.1
[M+K]+ 428.00066 173.1
[M+H-H2O]+ 372.03476 182.4
[M+HCOO]- 434.03570 197.8
[M+CH3COO]- 448.05135 208.3
[M+Na-2H]- 410.01217 187.1
[M]+ 389.03695 195.6
[M]- 389.03805 195.6
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

patents stripe