CID 876843

1-[(3-nitrophenyl)methyl]piperazine dihydrochloride

Structural Information

Molecular Formula
C11H15N3O2
SMILES
C1CN(CCN1)CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2
InChIKey
NPEYPFYIBGIHQW-UHFFFAOYSA-N
Compound name
1-[(3-nitrophenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

221.11642 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12370 148.4
[M+Na]+ 244.10564 152.2
[M-H]- 220.10914 150.1
[M+NH4]+ 239.15024 161.8
[M+K]+ 260.07958 144.7
[M+H-H2O]+ 204.11368 144.2
[M+HCOO]- 266.11462 166.5
[M+CH3COO]- 280.13027 179.3
[M+Na-2H]- 242.09109 155.3
[M]+ 221.11587 140.4
[M]- 221.11697 140.4
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