CID 107139

3639-68-7

Structural Information

Molecular Formula
C18H23Cl2NO
SMILES
CCC12CCN(C(C1C)CC3=C2C=C(C=C3)O)CC=C(Cl)Cl
InChI
InChI=1S/C18H23Cl2NO/c1-3-18-7-9-21(8-6-17(19)20)16(12(18)2)10-13-4-5-14(22)11-15(13)18/h4-6,11-12,16,22H,3,7-10H2,1-2H3
InChIKey
DMPMGRFOHYHBNE-UHFFFAOYSA-N
Compound name
10-(3,3-dichloroprop-2-enyl)-1-ethyl-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12294 177.7
[M+Na]+ 362.10488 185.6
[M-H]- 338.10838 177.2
[M+NH4]+ 357.14948 195.7
[M+K]+ 378.07882 177.7
[M+H-H2O]+ 322.11292 172.4
[M+HCOO]- 384.11386 179.9
[M+CH3COO]- 398.12951 186.3
[M+Na-2H]- 360.09033 179.7
[M]+ 339.11511 178.1
[M]- 339.11621 178.1
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.