CID 3065202

Brn 4568382

Structural Information

Molecular Formula
C18H17N3O4
SMILES
C1CN(C(=O)CN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C18H17N3O4/c22-17-13-20(11-10-19(17)12-14-4-2-1-3-5-14)18(23)15-6-8-16(9-7-15)21(24)25/h1-9H,10-13H2
InChIKey
WJWGGFSFBMZSNX-UHFFFAOYSA-N
Compound name
1-benzyl-4-(4-nitrobenzoyl)piperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12192 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12920 178.3
[M+Na]+ 362.11114 182.0
[M-H]- 338.11464 184.6
[M+NH4]+ 357.15574 187.0
[M+K]+ 378.08508 173.7
[M+H-H2O]+ 322.11918 171.7
[M+HCOO]- 384.12012 196.2
[M+CH3COO]- 398.13577 203.9
[M+Na-2H]- 360.09659 182.3
[M]+ 339.12137 173.1
[M]- 339.12247 173.1
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.