CID 151252

4-hydroxybenzoylcholine

Structural Information

Molecular Formula

C₁₂H₁₈NO₃

SMILES

C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1

InChIKey

BAPAICNRGIBFJT-UHFFFAOYSA-O

Compound name

2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 56
Patents: 224.12866 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.13594	148.6
[M+Na]+	247.11788	155.0
[M-H]-	223.12138	152.6
[M+NH4]+	242.16248	166.7
[M+K]+	263.09182	148.5
[M+H-H2O]+	207.12592	145.5
[M+HCOO]-	269.12686	171.1
[M+CH3COO]-	283.14251	185.0
[M+Na-2H]-	245.10333	156.9
[M]+	224.12811	149.9
[M]-	224.12921	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe