CID 4738714

1-phenyl-2-(piperazin-1-yl)ethan-1-one dihydrochloride

Structural Information

Molecular Formula
C12H16N2O
SMILES
C1CN(CCN1)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H16N2O/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14/h1-5,13H,6-10H2
InChIKey
KTACZRWRTSQVNO-UHFFFAOYSA-N
Compound name
1-phenyl-2-piperazin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

212
Patents

204.12627 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 147.3
[M+Na]+ 227.11549 151.1
[M-H]- 203.11899 148.5
[M+NH4]+ 222.16009 161.9
[M+K]+ 243.08943 147.5
[M+H-H2O]+ 187.12353 138.5
[M+HCOO]- 249.12447 163.2
[M+CH3COO]- 263.14012 181.9
[M+Na-2H]- 225.10094 151.8
[M]+ 204.12572 140.5
[M]- 204.12682 140.5
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