CID 670971

(-)-n-methylcytisine

Structural Information

Molecular Formula
C12H16N2O
SMILES
CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
InChI
InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
InChIKey
CULUKMPMGVXCEI-VHSXEESVSA-N
Compound name
(1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

258
Patents

204.12627 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 144.3
[M+Na]+ 227.11549 152.4
[M-H]- 203.11899 145.0
[M+NH4]+ 222.16009 163.5
[M+K]+ 243.08943 148.5
[M+H-H2O]+ 187.12353 136.5
[M+HCOO]- 249.12447 159.2
[M+CH3COO]- 263.14012 155.9
[M+Na-2H]- 225.10094 151.9
[M]+ 204.12572 141.8
[M]- 204.12682 141.8
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