CID 3123357

1,4-bis(3-nitrobenzoyl)piperazine

Structural Information

Molecular Formula
C18H16N4O6
SMILES
C1CN(CCN1C(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O6/c23-17(13-3-1-5-15(11-13)21(25)26)19-7-9-20(10-8-19)18(24)14-4-2-6-16(12-14)22(27)28/h1-6,11-12H,7-10H2
InChIKey
FUFOFZFVQXUUAC-UHFFFAOYSA-N
Compound name
[4-(3-nitrobenzoyl)piperazin-1-yl]-(3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

384.107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11428 186.1
[M+Na]+ 407.09622 186.9
[M-H]- 383.09972 192.0
[M+NH4]+ 402.14082 191.2
[M+K]+ 423.07016 175.7
[M+H-H2O]+ 367.10426 183.6
[M+HCOO]- 429.10520 203.1
[M+CH3COO]- 443.12085 205.8
[M+Na-2H]- 405.08167 191.2
[M]+ 384.10645 178.4
[M]- 384.10755 178.4
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

patents stripe