CID 51060003

1,4-bis(5-nitro-2-propoxybenzoyl)piperazine

Structural Information

Molecular Formula
C24H28N4O8
SMILES
CCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCC
InChI
InChI=1S/C24H28N4O8/c1-3-13-35-21-7-5-17(27(31)32)15-19(21)23(29)25-9-11-26(12-10-25)24(30)20-16-18(28(33)34)6-8-22(20)36-14-4-2/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKey
YTGPZYJGOZVLFZ-UHFFFAOYSA-N
Compound name
[4-(5-nitro-2-propoxybenzoyl)piperazin-1-yl]-(5-nitro-2-propoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1907 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19798 208.6
[M+Na]+ 523.17992 214.9
[M+NH4]+ 518.22452 217.4
[M+K]+ 539.15386 222.6
[M-H]- 499.18342 206.1
[M+Na-2H]- 521.16537 205.3
[M]+ 500.19015 211.1
[M]- 500.19125 211.1
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.