CID 2455012

1-[(5-chlorothiophen-2-yl)methyl]piperazine

Structural Information

Molecular Formula
C9H13ClN2S
SMILES
C1CN(CCN1)CC2=CC=C(S2)Cl
InChI
InChI=1S/C9H13ClN2S/c10-9-2-1-8(13-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2
InChIKey
NPDBVJVCPISXFL-UHFFFAOYSA-N
Compound name
1-[(5-chlorothiophen-2-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

216.0488 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05608 145.5
[M+Na]+ 239.03802 153.0
[M-H]- 215.04152 147.7
[M+NH4]+ 234.08262 163.9
[M+K]+ 255.01196 147.9
[M+H-H2O]+ 199.04606 138.9
[M+HCOO]- 261.04700 154.3
[M+CH3COO]- 275.06265 156.8
[M+Na-2H]- 237.02347 145.5
[M]+ 216.04825 143.1
[M]- 216.04935 143.1
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

patents stripe