CID 54470093

4-hydroxy-3-methoxycinnamoylcholine

Structural Information

Molecular Formula
C15H22NO4
SMILES
C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C15H21NO4/c1-16(2,3)9-10-20-15(18)8-6-12-5-7-13(17)14(11-12)19-4/h5-8,11H,9-10H2,1-4H3/p+1
InChIKey
XHSNXOZZHHJDDX-UHFFFAOYSA-O
Compound name
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.15488 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16216 164.0
[M+Na]+ 303.14410 170.3
[M-H]- 279.14760 167.9
[M+NH4]+ 298.18870 180.1
[M+K]+ 319.11804 163.1
[M+H-H2O]+ 263.15214 160.5
[M+HCOO]- 325.15308 185.9
[M+CH3COO]- 339.16873 195.6
[M+Na-2H]- 301.12955 170.3
[M]+ 280.15433 167.4
[M]- 280.15543 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe