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

3
Patents

219.13716 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.144436 148.6
[M+Na]+ 242.126378 151.4
[M-H]- 218.129884 149.7
[M+NH4]+ 237.170983 160.5
[M+K]+ 258.100318 152.2
[M+H-H2O]+ 202.134420 138.5
[M+HCOO]- 264.135361 162.8
[M+CH3COO]- 278.151011 157.6
[M+Na-2H]- 240.111826 152.8
[M]+ 219.13661142 139.6
[M]- 219.13770858 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