CID 16226891

1052544-19-0

Structural Information

Molecular Formula
C11H14BrClN2OS
SMILES
C1CN(CCN1CC2=CC=C(S2)Br)C(=O)CCl
InChI
InChI=1S/C11H14BrClN2OS/c12-10-2-1-9(17-10)8-14-3-5-15(6-4-14)11(16)7-13/h1-2H,3-8H2
InChIKey
DBZUEOKXKKAWBY-UHFFFAOYSA-N
Compound name
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.96988 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.97716 159.3
[M+Na]+ 358.95910 171.1
[M-H]- 334.96260 166.1
[M+NH4]+ 354.00370 177.9
[M+K]+ 374.93304 158.1
[M+H-H2O]+ 318.96714 159.4
[M+HCOO]- 380.96808 167.1
[M+CH3COO]- 394.98373 199.6
[M+Na-2H]- 356.94455 159.7
[M]+ 335.96933 178.8
[M]- 335.97043 178.8
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.