CID 29083301

1-(1,4-diazepan-1-yl)-2-(pyridin-2-yl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C12H17N3O
SMILES
C1CNCCN(C1)C(=O)CC2=CC=CC=N2
InChI
InChI=1S/C12H17N3O/c16-12(10-11-4-1-2-6-14-11)15-8-3-5-13-7-9-15/h1-2,4,6,13H,3,5,7-10H2
InChIKey
AALBOSBWLHZFAP-UHFFFAOYSA-N
Compound name
1-(1,4-diazepan-1-yl)-2-pyridin-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

219.13716 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.14444 148.6
[M+Na]+ 242.12638 151.4
[M-H]- 218.12988 149.7
[M+NH4]+ 237.17098 160.5
[M+K]+ 258.10032 152.2
[M+H-H2O]+ 202.13442 138.5
[M+HCOO]- 264.13536 162.8
[M+CH3COO]- 278.15101 157.6
[M+Na-2H]- 240.11183 152.8
[M]+ 219.13661 139.6
[M]- 219.13771 139.6
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