CID 26650

Trocimine

Structural Information

Molecular Formula
C17H25NO4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2
InChI
InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3
InChIKey
WZSDNEJJUSYNSG-UHFFFAOYSA-N
Compound name
azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

16076
Patents

307.17834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 165.2
[M+Na]+ 330.16756 169.1
[M-H]- 306.17106 167.5
[M+NH4]+ 325.21216 171.4
[M+K]+ 346.14150 169.3
[M+H-H2O]+ 290.17560 160.4
[M+HCOO]- 352.17654 172.9
[M+CH3COO]- 366.19219 231.8
[M+Na-2H]- 328.15301 163.3
[M]+ 307.17779 165.3
[M]- 307.17889 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe