CID 40522

1-methyl-3-acetoxyhexahydroazepine

Structural Information

Molecular Formula
C9H17NO2
SMILES
CC(=O)OC1CCCCN(C1)C
InChI
InChI=1S/C9H17NO2/c1-8(11)12-9-5-3-4-6-10(2)7-9/h9H,3-7H2,1-2H3
InChIKey
HDCWURBOMBHSRI-UHFFFAOYSA-N
Compound name
(1-methylazepan-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.12593 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.13321 135.1
[M+Na]+ 194.11515 143.2
[M+NH4]+ 189.15975 142.0
[M+K]+ 210.08909 140.1
[M-H]- 170.11865 135.4
[M+Na-2H]- 192.10060 139.2
[M]+ 171.12538 136.1
[M]- 171.12648 136.1
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.