CID 1537095

76087-89-3

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C13H17ClN2O/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKey
LIOGCDLRYPBMGH-UHFFFAOYSA-N
Compound name
1-(4-benzylpiperazin-1-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

252.10294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11022 157.2
[M+Na]+ 275.09216 162.8
[M-H]- 251.09566 159.7
[M+NH4]+ 270.13676 171.9
[M+K]+ 291.06610 158.1
[M+H-H2O]+ 235.10020 148.5
[M+HCOO]- 297.10114 169.6
[M+CH3COO]- 311.11679 191.6
[M+Na-2H]- 273.07761 160.4
[M]+ 252.10239 155.0
[M]- 252.10349 155.0
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.