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]+ 139.12297 123.1
[M+Na]+ 161.10491 128.3
[M-H]- 137.10841 121.5
[M+NH4]+ 156.14951 137.7
[M+K]+ 177.07885 128.7
[M+H-H2O]+ 121.11295 110.1
[M+HCOO]- 183.11389 134.2
[M+CH3COO]- 197.12954 182.0
[M+Na-2H]- 159.09036 127.7
[M]+ 138.11514 109.9
[M]- 138.11624 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