CID 3047717

Metheptazine

Structural Information

Molecular Formula
C16H23NO2
SMILES
CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H23NO2/c1-13-12-16(15(18)19-3,10-7-11-17(13)2)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3
InChIKey
RAAFYFKWMRWOIT-UHFFFAOYSA-N
Compound name
methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
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 158.5
[M+Na]+ 284.162098 162.4
[M-H]- 260.165604 164.2
[M+NH4]+ 279.206703 174.6
[M+K]+ 300.136038 164.2
[M+H-H2O]+ 244.170140 151.3
[M+HCOO]- 306.171081 175.7
[M+CH3COO]- 320.186731 197.7
[M+Na-2H]- 282.147546 160.8
[M]+ 261.17233142 154.0
[M]- 261.17342858 154.0
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.