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 181.3
[M+Na]+ 364.17574 186.5
[M-H]- 340.17924 186.4
[M+NH4]+ 359.22034 196.2
[M+K]+ 380.14968 181.9
[M+H-H2O]+ 324.18378 177.0
[M+HCOO]- 386.18472 197.3
[M+CH3COO]- 400.20037 208.1
[M+Na-2H]- 362.16119 190.7
[M]+ 341.18597 179.6
[M]- 341.18707 179.6
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.