CID 165573574

4-(but-3-yn-1-yl)piperazine-1-carbonyl chloride hydrochloride

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
C#CCCN1CCN(CC1)C(=O)Cl
InChI
InChI=1S/C9H13ClN2O/c1-2-3-4-11-5-7-12(8-6-11)9(10)13/h1H,3-8H2
InChIKey
TWMFRJLKPLGEEG-UHFFFAOYSA-N
Compound name
4-but-3-ynylpiperazine-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.07164 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.078916 138.2
[M+Na]+ 223.060858 146.7
[M-H]- 199.064364 136.7
[M+NH4]+ 218.105463 153.4
[M+K]+ 239.034798 142.3
[M+H-H2O]+ 183.068900 125.5
[M+HCOO]- 245.069841 146.0
[M+CH3COO]- 259.085491 190.4
[M+Na-2H]- 221.046306 140.8
[M]+ 200.07109142 131.1
[M]- 200.07218858 131.1
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

No patent data available for this compound.