CID 51056308

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

Structural Information

Molecular Formula
C20H20N4O6
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])C
InChI
InChI=1S/C20H20N4O6/c1-13-3-5-15(23(27)28)11-17(13)19(25)21-7-9-22(10-8-21)20(26)18-12-16(24(29)30)6-4-14(18)2/h3-6,11-12H,7-10H2,1-2H3
InChIKey
NMDDVHFHJYNBQQ-UHFFFAOYSA-N
Compound name
[4-(2-methyl-5-nitrobenzoyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14556 195.5
[M+Na]+ 435.12750 197.2
[M-H]- 411.13100 201.8
[M+NH4]+ 430.17210 200.1
[M+K]+ 451.10144 185.8
[M+H-H2O]+ 395.13554 193.2
[M+HCOO]- 457.13648 211.8
[M+CH3COO]- 471.15213 213.8
[M+Na-2H]- 433.11295 198.5
[M]+ 412.13773 189.3
[M]- 412.13883 189.3
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.