CID 110913

Nih 7957

Structural Information

Molecular Formula
C18H25NO
SMILES
CCC12CCN(C(C1C)CC3=C2C=C(C=C3)O)CC=C
InChI
InChI=1S/C18H25NO/c1-4-9-19-10-8-18(5-2)13(3)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3
InChIKey
DVLZNYFUUUDCOL-UHFFFAOYSA-N
Compound name
1-ethyl-13-methyl-10-prop-2-enyl-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

1
Patents

271.1936 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.20088 167.0
[M+Na]+ 294.18282 174.0
[M-H]- 270.18632 167.3
[M+NH4]+ 289.22742 186.4
[M+K]+ 310.15676 168.2
[M+H-H2O]+ 254.19086 159.9
[M+HCOO]- 316.19180 179.4
[M+CH3COO]- 330.20745 201.6
[M+Na-2H]- 292.16827 171.2
[M]+ 271.19305 164.7
[M]- 271.19415 164.7
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