CID 3040042

Choline, chloride, nicotinate, n-oxide

Structural Information

Molecular Formula
C11H17ClN2O3
SMILES
C[N+](C)(C)C(COC(=O)C1=CN(CC=C1)[O-])Cl
InChI
InChI=1S/C11H17ClN2O3/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
OYQIOQTVHVARAO-UHFFFAOYSA-N
Compound name
[1-chloro-2-(1-oxido-2H-pyridine-5-carbonyl)oxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09277 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.100046 155.4
[M+Na]+ 283.081988 161.3
[M-H]- 259.085494 157.2
[M+NH4]+ 278.126593 171.3
[M+K]+ 299.055928 154.7
[M+H-H2O]+ 243.090030 154.6
[M+HCOO]- 305.090971 170.8
[M+CH3COO]- 319.106621 189.0
[M+Na-2H]- 281.067436 161.5
[M]+ 260.09222142 156.1
[M]- 260.09331858 156.1
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.