CID 16774776

1-(pyridine-4-carbonyl)-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula
C11H15N3O
SMILES
C1CNCCN(C1)C(=O)C2=CC=NC=C2
InChI
InChI=1S/C11H15N3O/c15-11(10-2-5-13-6-3-10)14-8-1-4-12-7-9-14/h2-3,5-6,12H,1,4,7-9H2
InChIKey
IWECACRPYUGBDO-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl(pyridin-4-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.1215 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.12878 144.3
[M+Na]+ 228.11072 147.6
[M-H]- 204.11422 145.7
[M+NH4]+ 223.15532 156.8
[M+K]+ 244.08466 148.6
[M+H-H2O]+ 188.11876 134.5
[M+HCOO]- 250.11970 158.9
[M+CH3COO]- 264.13535 153.8
[M+Na-2H]- 226.09617 149.1
[M]+ 205.12095 135.1
[M]- 205.12205 135.1
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.