CID 3040043

Choline, iodide, nicotinate, n-oxide

Structural Information

Molecular Formula
C11H17IN2O3
SMILES
C[N+](C)(C)C(COC(=O)C1=CN(CC=C1)[O-])I
InChI
InChI=1S/C11H17IN2O3/c1-14(2,3)10(12)8-17-11(15)9-5-4-6-13(16)7-9/h4-5,7,10H,6,8H2,1-3H3
InChIKey
KLHXJLFXBCHSRE-UHFFFAOYSA-N
Compound name
[1-iodo-2-(1-oxido-2H-pyridine-5-carbonyl)oxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.02838 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03566 168.2
[M+Na]+ 375.01760 166.5
[M-H]- 351.02110 163.3
[M+NH4]+ 370.06220 179.1
[M+K]+ 390.99154 167.1
[M+H-H2O]+ 335.02564 162.4
[M+HCOO]- 397.02658 182.8
[M+CH3COO]- 411.04223 196.1
[M+Na-2H]- 373.00305 161.8
[M]+ 352.02783 164.4
[M]- 352.02893 164.4
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.