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

101
Patents

275.18854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 162.8
[M+Na]+ 298.17776 166.4
[M-H]- 274.18126 168.4
[M+NH4]+ 293.22236 178.4
[M+K]+ 314.15170 167.9
[M+H-H2O]+ 258.18580 155.5
[M+HCOO]- 320.18674 179.7
[M+CH3COO]- 334.20239 200.5
[M+Na-2H]- 296.16321 164.7
[M]+ 275.18799 158.6
[M]- 275.18909 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.