CID 46232606

Jzl195

Structural Information

Molecular Formula
C24H23N3O5
SMILES
C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
InChIKey
QNYRAEKLMNDRFY-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

19
Patents

433.16376 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17104 203.1
[M+Na]+ 456.15298 204.1
[M-H]- 432.15648 211.5
[M+NH4]+ 451.19758 206.8
[M+K]+ 472.12692 195.5
[M+H-H2O]+ 416.16102 193.7
[M+HCOO]- 478.16196 219.6
[M+CH3COO]- 492.17761 220.3
[M+Na-2H]- 454.13843 206.4
[M]+ 433.16321 198.7
[M]- 433.16431 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe