CID 192927

Tofetridine

Structural Information

Molecular Formula
C15H21NO
SMILES
CC12CCCCC1NCC3=C2C=C(C=C3)OC
InChI
InChI=1S/C15H21NO/c1-15-8-4-3-5-14(15)16-10-11-6-7-12(17-2)9-13(11)15/h6-7,9,14,16H,3-5,8,10H2,1-2H3
InChIKey
IQYAWBKZKZRPEQ-UHFFFAOYSA-N
Compound name
9-methoxy-10b-methyl-2,3,4,4a,5,6-hexahydro-1H-phenanthridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

231.16231 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.169586 154.9
[M+Na]+ 254.151528 160.8
[M-H]- 230.155034 156.4
[M+NH4]+ 249.196133 174.8
[M+K]+ 270.125468 156.2
[M+H-H2O]+ 214.159570 147.4
[M+HCOO]- 276.160511 168.6
[M+CH3COO]- 290.176161 165.3
[M+Na-2H]- 252.136976 161.0
[M]+ 231.16176142 149.6
[M]- 231.16285858 149.6
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

No patent data available for this compound.