CID 51056310

1,4-bis(2-methoxy-5-nitrobenzoyl)piperazine

Structural Information

Molecular Formula
C20H20N4O8
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C20H20N4O8/c1-31-17-5-3-13(23(27)28)11-15(17)19(25)21-7-9-22(10-8-21)20(26)16-12-14(24(29)30)4-6-18(16)32-2/h3-6,11-12H,7-10H2,1-2H3
InChIKey
FHYOBMRFNKCBII-UHFFFAOYSA-N
Compound name
[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1281 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.13538 200.4
[M+Na]+ 467.11732 201.3
[M-H]- 443.12082 206.7
[M+NH4]+ 462.16192 203.4
[M+K]+ 483.09126 191.3
[M+H-H2O]+ 427.12536 197.5
[M+HCOO]- 489.12630 216.9
[M+CH3COO]- 503.14195 218.1
[M+Na-2H]- 465.10277 204.3
[M]+ 444.12755 196.6
[M]- 444.12865 196.6
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

No patent data available for this compound.