CID 2729097

3-ethylhexahydro-3-(3-methoxyphenyl)-1-methyl-2h-azepin-2-one

Structural Information

Molecular Formula
C16H23NO2
SMILES
CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OC
InChI
InChI=1S/C16H23NO2/c1-4-16(10-5-6-11-17(2)15(16)18)13-8-7-9-14(12-13)19-3/h7-9,12H,4-6,10-11H2,1-3H3
InChIKey
AFBQUXAODCBPRJ-UHFFFAOYSA-N
Compound name
3-ethyl-3-(3-methoxyphenyl)-1-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

261.17288 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 158.2
[M+Na]+ 284.162098 163.1
[M-H]- 260.165604 164.1
[M+NH4]+ 279.206703 174.5
[M+K]+ 300.136038 164.5
[M+H-H2O]+ 244.170140 151.0
[M+HCOO]- 306.171081 176.3
[M+CH3COO]- 320.186731 198.6
[M+Na-2H]- 282.147546 161.0
[M]+ 261.17233142 154.7
[M]- 261.17342858 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe