CID 16772381

1-(furan-3-carbonyl)-1,4-diazepane

Structural Information

Molecular Formula
C10H14N2O2
SMILES
C1CNCCN(C1)C(=O)C2=COC=C2
InChI
InChI=1S/C10H14N2O2/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
InChIKey
HVPYRRBZJNYSJM-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl(furan-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.10553 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.11281 139.6
[M+Na]+ 217.09475 142.9
[M-H]- 193.09825 143.2
[M+NH4]+ 212.13935 154.2
[M+K]+ 233.06869 145.3
[M+H-H2O]+ 177.10279 131.2
[M+HCOO]- 239.10373 155.8
[M+CH3COO]- 253.11938 150.3
[M+Na-2H]- 215.08020 142.9
[M]+ 194.10498 132.0
[M]- 194.10608 132.0
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.