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]+ 232.16959 154.9
[M+Na]+ 254.15153 160.8
[M-H]- 230.15503 156.4
[M+NH4]+ 249.19613 174.8
[M+K]+ 270.12547 156.2
[M+H-H2O]+ 214.15957 147.4
[M+HCOO]- 276.16051 168.6
[M+CH3COO]- 290.17616 165.3
[M+Na-2H]- 252.13698 161.0
[M]+ 231.16176 149.6
[M]- 231.16286 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.