CID 710848

(4-methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C18H19N3O3
SMILES
CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O3/c1-14-7-8-15(13-17(14)21(23)24)18(22)20-11-9-19(10-12-20)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChIKey
NTOPHDBXYBJYBL-UHFFFAOYSA-N
Compound name
(4-methyl-3-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.14264 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.149916 176.3
[M+Na]+ 348.131858 180.0
[M-H]- 324.135364 182.5
[M+NH4]+ 343.176463 185.8
[M+K]+ 364.105798 171.6
[M+H-H2O]+ 308.139900 169.9
[M+HCOO]- 370.140841 193.9
[M+CH3COO]- 384.156491 202.6
[M+Na-2H]- 346.117306 180.0
[M]+ 325.14209142 170.5
[M]- 325.14318858 170.5
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.