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]+ 206.128776 144.3
[M+Na]+ 228.110718 147.6
[M-H]- 204.114224 145.7
[M+NH4]+ 223.155323 156.8
[M+K]+ 244.084658 148.6
[M+H-H2O]+ 188.118760 134.5
[M+HCOO]- 250.119701 158.9
[M+CH3COO]- 264.135351 153.8
[M+Na-2H]- 226.096166 149.1
[M]+ 205.12095142 135.1
[M]- 205.12204858 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.