CID 39871353

1-(azepane-1-carbonyl)-3-methyl-1h-imidazol-3-ium iodide

Structural Information

Molecular Formula
C11H18N3O
SMILES
C[N+]1=CN(C=C1)C(=O)N2CCCCCC2
InChI
InChI=1S/C11H18N3O/c1-12-8-9-14(10-12)11(15)13-6-4-2-3-5-7-13/h8-10H,2-7H2,1H3/q+1
InChIKey
VGAVJTVQCOPTDU-UHFFFAOYSA-N
Compound name
azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14499 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15227 146.8
[M+Na]+ 231.13421 151.2
[M-H]- 207.13771 150.4
[M+NH4]+ 226.17881 161.7
[M+K]+ 247.10815 147.6
[M+H-H2O]+ 191.14225 139.4
[M+HCOO]- 253.14319 163.3
[M+CH3COO]- 267.15884 179.4
[M+Na-2H]- 229.11966 150.9
[M]+ 208.14444 139.0
[M]- 208.14554 139.0
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.