CID 24705259

1-(prop-2-yn-1-yl)-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula
C8H14N2
SMILES
C#CCN1CCCNCC1
InChI
InChI=1S/C8H14N2/c1-2-6-10-7-3-4-9-5-8-10/h1,9H,3-8H2
InChIKey
PIXBBFRQUKVNLN-UHFFFAOYSA-N
Compound name
1-prop-2-ynyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

138.11569 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.122966 123.1
[M+Na]+ 161.104908 128.3
[M-H]- 137.108414 121.5
[M+NH4]+ 156.149513 137.7
[M+K]+ 177.078848 128.7
[M+H-H2O]+ 121.112950 110.1
[M+HCOO]- 183.113891 134.2
[M+CH3COO]- 197.129541 182.0
[M+Na-2H]- 159.090356 127.7
[M]+ 138.11514142 109.9
[M]- 138.11623858 109.9
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