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

101
Patents

261.17288 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 158.5
[M+Na]+ 284.16210 162.4
[M-H]- 260.16560 164.2
[M+NH4]+ 279.20670 174.6
[M+K]+ 300.13604 164.2
[M+H-H2O]+ 244.17014 151.3
[M+HCOO]- 306.17108 175.7
[M+CH3COO]- 320.18673 197.7
[M+Na-2H]- 282.14755 160.8
[M]+ 261.17233 154.0
[M]- 261.17343 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.