CID 176888

Metethoheptazine

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCOC(=O)C1(CCCN(CC1C)C)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
InChIKey
BOSULDNQDJLKKL-UHFFFAOYSA-N
Compound name
ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

275.18854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.195816 162.8
[M+Na]+ 298.177758 166.4
[M-H]- 274.181264 168.4
[M+NH4]+ 293.222363 178.4
[M+K]+ 314.151698 167.9
[M+H-H2O]+ 258.185800 155.5
[M+HCOO]- 320.186741 179.7
[M+CH3COO]- 334.202391 200.5
[M+Na-2H]- 296.163206 164.7
[M]+ 275.18799142 158.6
[M]- 275.18908858 158.6
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.