CID 214784

Choline, iodide, 10,11-dihydro-5-hydroxy-5h-benzo(4,5)cyclohepta(1,2-b)pyridine-5-carboxylate

Structural Information

Molecular Formula
C20H25N2O3
SMILES
C[N+](C)(C)CCOC(=O)C1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O
InChI
InChI=1S/C20H25N2O3/c1-22(2,3)13-14-25-19(23)20(24)16-8-5-4-7-15(16)10-11-18-17(20)9-6-12-21-18/h4-9,12,24H,10-11,13-14H2,1-3H3/q+1
InChIKey
PQHXUDOSXFRILX-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbonyl)oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.18652 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19380 177.9
[M+Na]+ 364.17574 189.6
[M+NH4]+ 359.22034 186.8
[M+K]+ 380.14968 183.4
[M-H]- 340.17924 181.3
[M+Na-2H]- 362.16119 185.0
[M]+ 341.18597 181.1
[M]- 341.18707 181.1
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.