CID 22155829

2-hexenoylcholine

Structural Information

Molecular Formula
C11H22NO2
SMILES
CCC/C=C/C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C11H22NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h7-8H,5-6,9-10H2,1-4H3/q+1/b8-7+
InChIKey
FEBXWAFFYJZFMS-BQYQJAHWSA-N
Compound name
2-[(E)-hex-2-enoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

200.16505 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.17233 146.4
[M+Na]+ 223.15427 152.2
[M-H]- 199.15777 148.1
[M+NH4]+ 218.19887 166.5
[M+K]+ 239.12821 146.5
[M+H-H2O]+ 183.16231 144.3
[M+HCOO]- 245.16325 169.2
[M+CH3COO]- 259.17890 184.7
[M+Na-2H]- 221.13972 153.7
[M]+ 200.16450 149.2
[M]- 200.16560 149.2
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

patents stripe