CID 677780

1-(3-chlorobenzyl)-4-methylpiperazine dihydrochloride

Structural Information

Molecular Formula
C12H17ClN2
SMILES
CN1CCN(CC1)CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H17ClN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKey
OGAUFGXOYSULRR-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

224.10803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11531 150.8
[M+Na]+ 247.09725 157.7
[M-H]- 223.10075 153.6
[M+NH4]+ 242.14185 167.0
[M+K]+ 263.07119 152.9
[M+H-H2O]+ 207.10529 142.5
[M+HCOO]- 269.10623 164.1
[M+CH3COO]- 283.12188 161.9
[M+Na-2H]- 245.08270 154.8
[M]+ 224.10748 148.5
[M]- 224.10858 148.5
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