CID 51056311

2-{[4-(2-hydroxy-5-nitrobenzoyl)-1-piperazinyl]carbonyl}-4-nitrophenol

Structural Information

Molecular Formula
C18H16N4O8
SMILES
C1CN(CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])O)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C18H16N4O8/c23-15-3-1-11(21(27)28)9-13(15)17(25)19-5-7-20(8-6-19)18(26)14-10-12(22(29)30)2-4-16(14)24/h1-4,9-10,23-24H,5-8H2
InChIKey
OWYHHBMFEBPZGB-UHFFFAOYSA-N
Compound name
[4-(2-hydroxy-5-nitrobenzoyl)piperazin-1-yl]-(2-hydroxy-5-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0968 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10408 189.3
[M+Na]+ 439.08602 190.3
[M-H]- 415.08952 193.4
[M+NH4]+ 434.13062 192.1
[M+K]+ 455.05996 179.2
[M+H-H2O]+ 399.09406 187.5
[M+HCOO]- 461.09500 203.8
[M+CH3COO]- 475.11065 207.6
[M+Na-2H]- 437.07147 193.7
[M]+ 416.09625 181.6
[M]- 416.09735 181.6
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.