CID 4741226

1171517-89-7

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CCl
InChI
InChI=1S/C13H17ClN2O/c1-11-3-2-4-12(9-11)15-5-7-16(8-6-15)13(17)10-14/h2-4,9H,5-8,10H2,1H3
InChIKey
LWXVGFPRFDLRJT-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.10294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.110216 157.1
[M+Na]+ 275.092158 163.7
[M-H]- 251.095664 160.1
[M+NH4]+ 270.136763 172.1
[M+K]+ 291.066098 159.0
[M+H-H2O]+ 235.100200 148.8
[M+HCOO]- 297.101141 169.6
[M+CH3COO]- 311.116791 192.8
[M+Na-2H]- 273.077606 159.6
[M]+ 252.10239142 155.3
[M]- 252.10348858 155.3
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.