CID 28876

Demexiptiline

Structural Information

Molecular Formula
C18H18N2O
SMILES
CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI
InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
InChIKey
SEDQWOMFMIJKCU-UHFFFAOYSA-N
Compound name
N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3314
Patents

278.1419 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 162.8
[M+Na]+ 301.13112 170.0
[M-H]- 277.13462 170.9
[M+NH4]+ 296.17572 180.4
[M+K]+ 317.10506 169.9
[M+H-H2O]+ 261.13916 156.9
[M+HCOO]- 323.14010 188.6
[M+CH3COO]- 337.15575 175.1
[M+Na-2H]- 299.11657 172.7
[M]+ 278.14135 163.6
[M]- 278.14245 163.6
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