CID 3406813

1,4-bis(5-nitro-2-(pentyloxy)benzoyl)piperazine

Structural Information

Molecular Formula
C28H36N4O8
SMILES
CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCCCC
InChI
InChI=1S/C28H36N4O8/c1-3-5-7-17-39-25-11-9-21(31(35)36)19-23(25)27(33)29-13-15-30(16-14-29)28(34)24-20-22(32(37)38)10-12-26(24)40-18-8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3
InChIKey
JDBPTXUYTCCRFO-UHFFFAOYSA-N
Compound name
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2533 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26058 236.6
[M+Na]+ 579.24252 233.8
[M-H]- 555.24602 241.2
[M+NH4]+ 574.28712 224.4
[M+K]+ 595.21646 222.4
[M+H-H2O]+ 539.25056 232.0
[M+HCOO]- 601.25150 237.3
[M+CH3COO]- 615.26715 240.5
[M+Na-2H]- 577.22797 236.6
[M]+ 556.25275 234.9
[M]- 556.25385 234.9
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.