CID 109245

Dtxsid1052404

Structural Information

Molecular Formula
C18H25NO2
SMILES
CCOC(=O)C1=CC=CC=C1NCC2CCC(=CC2C)C
InChI
InChI=1S/C18H25NO2/c1-4-21-18(20)16-7-5-6-8-17(16)19-12-15-10-9-13(2)11-14(15)3/h5-8,11,14-15,19H,4,9-10,12H2,1-3H3
InChIKey
LMNKTHVCBXOUSI-UHFFFAOYSA-N
Compound name
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

287.18854 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 170.1
[M+Na]+ 310.17776 174.8
[M-H]- 286.18126 176.1
[M+NH4]+ 305.22236 185.6
[M+K]+ 326.15170 171.5
[M+H-H2O]+ 270.18580 162.1
[M+HCOO]- 332.18674 190.9
[M+CH3COO]- 346.20239 206.5
[M+Na-2H]- 308.16321 171.1
[M]+ 287.18799 169.6
[M]- 287.18909 169.6
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

patents stripe