CID 36295259

1599432-08-2

Structural Information

Molecular Formula
C21H21BrN2O3
SMILES
COC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
InChIKey
OFHXXBRBGWUOHR-NYYWCZLTSA-N
Compound name
(E)-3-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

17
Patents

428.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08083 193.2
[M+Na]+ 451.06277 200.2
[M-H]- 427.06627 201.3
[M+NH4]+ 446.10737 203.6
[M+K]+ 467.03671 187.9
[M+H-H2O]+ 411.07081 189.4
[M+HCOO]- 473.07175 206.5
[M+CH3COO]- 487.08740 220.1
[M+Na-2H]- 449.04822 193.7
[M]+ 428.07300 209.3
[M]- 428.07410 209.3
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