CID 21231583

3-(4-methyl-1-piperazinyl)-4'-nitro-propiophenone dihydrochloride

Structural Information

Molecular Formula
C14H19N3O3
SMILES
CN1CCN(CC1)CCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O3/c1-15-8-10-16(11-9-15)7-6-14(18)12-2-4-13(5-3-12)17(19)20/h2-5H,6-11H2,1H3
InChIKey
ATCKNJJIMBAEPU-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

277.14264 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14992 164.1
[M+Na]+ 300.13186 167.8
[M-H]- 276.13536 167.2
[M+NH4]+ 295.17646 176.0
[M+K]+ 316.10580 160.9
[M+H-H2O]+ 260.13990 159.3
[M+HCOO]- 322.14084 182.0
[M+CH3COO]- 336.15649 194.1
[M+Na-2H]- 298.11731 168.2
[M]+ 277.14209 159.4
[M]- 277.14319 159.4
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